To prevent server compromise attack and password guessing attacks,an improved and efficient verifier-based key exchange protocol for three-party is proposed,which enables two clients to agree on a common session key w...To prevent server compromise attack and password guessing attacks,an improved and efficient verifier-based key exchange protocol for three-party is proposed,which enables two clients to agree on a common session key with the help of the server.In this protocol,the client stores a plaintext version of the password,while the server stores a verifier for the password.And the protocol uses verifiers to authenticate between clients and the server.The security analysis and performance comparison of the proposed protocol shows that the protocol can resist many familiar attacks including password guessing attacks,server compromise attacks,man-in-the-middle attacks and Denning-Sacco attacks,and it is more efficient.展开更多
Solutions of a noncommutative nonisospectral Kadomtsev-Petviashvili equation are given in terms of quasiwronskian and quasigrammian respectively. These solutions are verified by direct substitutions. Dynamics of some ...Solutions of a noncommutative nonisospectral Kadomtsev-Petviashvili equation are given in terms of quasiwronskian and quasigrammian respectively. These solutions are verified by direct substitutions. Dynamics of some obtained solutions are illustrated.展开更多
The present work contributed to a new developed production method for enhancing the quality of isoamylene (IA) by adding a small amount of tertiary amyl alcohol (TAA) to the catalyst of strong acid cation exchange...The present work contributed to a new developed production method for enhancing the quality of isoamylene (IA) by adding a small amount of tertiary amyl alcohol (TAA) to the catalyst of strong acid cation exchange resin. TAA improved the selectivity of 2-methyl-2-butene (2M2B) at a high conversion level for the isomerization of IA. Compared with the other results from the current IA units, the conversion of 2-methyl- 1-butene (2M1B), the mass ratio of 2M2B to 2M1B and the selectivity of 2M2B were increased from 0.5474, 7.32 and 0.6864 to 0.72, 12 and 0.95, respectively, while the dimers content in the products decreased from 4.38% to below 1.0%. Optimized conditions for IA isomerization consisted of temperature between 28 and 33℃ and system pressure of 0.5 MPa, weight hourly space velocity of 8.0 h-1 with TAA mass fraction of 0.7%-0.9% in raw material. The results in lab supported bases for the developed process in industrial application which was later proved to be successful. In addition, a possible mechanism of the isomerization process was speculated to propose a key step of water formation in the TAA-added isomerization process and a verified experiment was conducted to support this speculation.展开更多
A cryptosystem with non-commutative platform groups based on conjugator search problem was recently introduced at Neural Computing and Applications 2016. Its versatility was illustrated by building a public-key encryp...A cryptosystem with non-commutative platform groups based on conjugator search problem was recently introduced at Neural Computing and Applications 2016. Its versatility was illustrated by building a public-key encryption scheme. We propose an algebraic key-recovery attack in the polynomial computational complexity. Furthermore, we peel off the encryption and decryption process and propose attack methods for solving the conjugator search problem over the given non-abelian group. Finally, we provide corresponding practical attack examples to illustrate the attack methods in our cryptanalysis, and provide some improved suggestions.展开更多
A carbon-based sulfonated catalyst was prepared by direct sulfonation and carbonization (in moderate conditions:200 °C, 12 h) of red liquor solids, a by-product of paper-making process. The prepared sulfonate...A carbon-based sulfonated catalyst was prepared by direct sulfonation and carbonization (in moderate conditions:200 °C, 12 h) of red liquor solids, a by-product of paper-making process. The prepared sulfonated cata-lyst (SC) had aromatic structure, composed of carbon enriched inner core, and oxygen-containing (SO3H, COOH, OH) groups enriched surface. The SO3H, COOH, OH groups amounted to 0.74 mmol·g^-1, 0.78 mmol·g^-1, 2.18 mmol·g^-1, respectively. The fresh SC showed much higher catalytic activity than that of the traditional solid acid catalysts (strong-acid 732 cation exchange resin, hydrogen type zeolite socony mobile-five (HZSM-5), sulfated zir-conia) in esterification of oleic acid. SC was deactivated during the reactions, through the mechanisms of leaching of sulfonated species and formation of sulfonate esters. Two regeneration methods were developed, and the catalytic activity can be mostly regenerated by regeneration Method 1 and be fully regenerated by regeneration Method 2, respectively.展开更多
By introducing the noncommutative differential calculus on the function space of the infinite/finite set and construct a homotopy operator, one prove the analogue of the Poincare lemma for the difference complex. As a...By introducing the noncommutative differential calculus on the function space of the infinite/finite set and construct a homotopy operator, one prove the analogue of the Poincare lemma for the difference complex. As an application of the differential calculus, a two dimensional integral model can be derived from the noncommutative differential calculus.展开更多
Dense arrays of Fe-Cr alloy clusters with different Cr ratios were fabricated by gas-phase cluster beam deposition. The complex multiphase structure and various coupling effects in the cluster arrays were studied. A l...Dense arrays of Fe-Cr alloy clusters with different Cr ratios were fabricated by gas-phase cluster beam deposition. The complex multiphase structure and various coupling effects in the cluster arrays were studied. A lattice mismatched tetragonal-like morphology of the Fe-Cr alloy cluster was observed at large Cr ratio. An exchange bias effect was observed and was shown to be dependent on the proportion of the Cr components in the alloy. With the increase of the Cr composition, the exchange bias field became smaller and stronger dipolar interactions between the clusters developed. Residual coercivity and magnetization, which were more remarkable in the tetragonal-like clusters, were observed above the ferromagnetic-superparamagnetic transition temperature. The experimental results of the coercive field and the bias field at different temperatures demonstrated that the tetragonal-like clusters had better thermal stability and greater anisotropy.展开更多
Based on noncommutative differential calculus, we present a theory of prolongation structure for semidiscrete non/inear evolution equations. As an illustrative example, a semi-discrete model of the non/inear SchrSding...Based on noncommutative differential calculus, we present a theory of prolongation structure for semidiscrete non/inear evolution equations. As an illustrative example, a semi-discrete model of the non/inear SchrSdinger equation is discussed in terms of this theory and the corresponding Lax pairs are also given.展开更多
There are some curved interfaces in ocean acoustic waveguides. To compute wave propagation along the range with some marching methods, a flattening of the internal interfaces and a transforming equation are needed. In...There are some curved interfaces in ocean acoustic waveguides. To compute wave propagation along the range with some marching methods, a flattening of the internal interfaces and a transforming equation are needed. In this paper a local orthogonal coordinate transform and an equation transformation are constructed to flatten interfaces and change the Helmholtz equation as a solvable form. For a waveguide with a flat top, a fiat bottom and n curved interfaces, the coefficients of the transformed Helmholtz equation are given in a closed formulation which can be thought of as an extension of the formal work related to the equation transformation with two curved internal interfaces. In the transformed horizontally stratified waveguide, the one-way reformulation based on the Dirichlet-to-Neumann (DtN) map is then used to reduce the boundary value problem to an initial value problem. Numerical implementation of the resulting operator Riccati equation uses a large range step method to discretize the range variable and a truncated local eigenfunction expansion to approximate the operators. This method is particularly useful for solving long range wave propagation problems in slowly varying waveguides. Furthermore, the method can also be applied to wave propagation problems in acoustic waveguides associated with varied density.展开更多
A carbon-based sulfonated catalyst was prepared by direct sulfonation and carbonization (in moderate conditions:200 °C, 12 h) of red liquor solids, a by-product of paper-making process. The prepared sulfonate...A carbon-based sulfonated catalyst was prepared by direct sulfonation and carbonization (in moderate conditions:200 °C, 12 h) of red liquor solids, a by-product of paper-making process. The prepared sulfonated cata-lyst (SC) had aromatic structure, composed of carbon enriched inner core, and oxygen-containing (SO3H, COOH, OH) groups enriched surface. The SO3H, COOH, OH groups amounted to 0.74 mmol·g^-1, 0.78 mmol·g^-1, 2.18 mmol·g^-1, respectively. The fresh SC showed much higher catalytic activity than that of the traditional solid acid catalysts (strong^-acid 732 cation exchange resin, hydrogen type zeolite socony mobile-five (HZSM-5), sulfated zir-conia) in esterification of oleic acid. SC was deactivated during the reactions, through the mechanisms of leaching of sulfonated species and formation of sulfonate esters. Two regeneration methods were developed, and the catalytic activity can be mostly regenerated by regeneration Method 1 and be fully regenerated by regeneration Method 2, respectively.展开更多
The amounts of soil nonexchangeable K extracted with 0.01 mL/ L oxalic acid and citric acid solutions and that with boiling 1 mL/ L HNO3 for ten minutes were remarkably significantly correlated with each other, and th...The amounts of soil nonexchangeable K extracted with 0.01 mL/ L oxalic acid and citric acid solutions and that with boiling 1 mL/ L HNO3 for ten minutes were remarkably significantly correlated with each other, and the amount extracted with the oxalic acid solution was higher than that with the citric acid solution. The soil nonexchangeable K release was comprised of two first-order kinetic processes. The faster one was ascribed to the interlayer K in outer sphere, while the slower one to that in inner sphere. The rate constants of the soil nonexchageable K were significantly correlated with the amounts of nonexchangeable K extracted with boiling ImL/ L HNO3 for ten minutes. Study on the fitness of different kinetic equations indicated that the first-order, parabolic diffusion and zero-order equations could all describe the release of soil nonexchangeable K. well, but Elovich equation was not suitable to describe it.展开更多
Soil and tissue analyses are usually used in identifying potassium(K) deficiencies and predicting K fertilizer requirements of crops.The critical levels of both soil and fresh leaf tissue at seventh leaf stage were de...Soil and tissue analyses are usually used in identifying potassium(K) deficiencies and predicting K fertilizer requirements of crops.The critical levels of both soil and fresh leaf tissue at seventh leaf stage were developed and assessed for canola,chickpea and sunflower grown on two Saskatchewan,soils,with six rates of K fertilizer supply, in a growth chamber experiment.The available potassium in soils was determined by two methods:1)resin strip extraction, and 2) NH4OAC extraction. The potassium in fresh leaves was determined at seventh leaf stage by a simple procedure using a common garlic press and injector to extract the plant sap and testing the sap with a handheld ion selection electrode meter. The results shoWed significant relationships between the resin strip extractable K and NH4OAC extractable K, and between the plant uptake of total K and the supply of available K in the soils determined by the two methods. Good relationships were also found between the potassium in fresh leaves and the plant uptake of total K for canola, chickpea and sunflower.The resin strip extraction for K was calibrated using common NH4OAC extraction, and recommended for routine analyses because of its simplicity and sensitivity.展开更多
Nowadays, the e-mail exchange has been prevailing all over the world. Nevertheless, studies on power exercised and enacted in e-mail communication within a corporation can hardly be found at home. The present study, b...Nowadays, the e-mail exchange has been prevailing all over the world. Nevertheless, studies on power exercised and enacted in e-mail communication within a corporation can hardly be found at home. The present study, based on the theoretical framework of power& solidarity and politeness systems (Scollon,R and Scollon, S.W. 2000), is made with an attempt to explore the power relations in e-mail exchange among staffof"upper-lower" ranks within multinational corporations in China. The study shows that, in modern multinational corporations, power is an underlying force. To mask and mystify power, we need to resort to a range of linguistic strategies such as the use of relative modality, inclusive pronoun "we/our", the selection of informal words and the preferred FN (first names) forms of addressing.展开更多
Density functional theory(DFT)has been established as a powerful research tool for heterogeneous catalysis research in obtaining key thermodynamic and/or kinetic parameters like adsorption energies,enthalpies of react...Density functional theory(DFT)has been established as a powerful research tool for heterogeneous catalysis research in obtaining key thermodynamic and/or kinetic parameters like adsorption energies,enthalpies of reaction,activation barriers,and rate constants.Understanding of density functional exchangecorrelation approximations is essential to reveal the mechanism and performance of a catalyst.In the present work,we reported the influence of six exchange-correlation density functionals,including PBE,RPBE,BEEF+vdW,optB86b+vdW,SCAN,and SCAN+rVV10,on the adsorption energies,reaction energies and activation barriers of carbon hydrogenation and carbon-carbon couplings during the formation of methane and ethane over Ru(0001)and Ru(1011)surfaces.We found the calculated reaction energies are strongly dependent on exchange-correlation density functionals due to the difference in coordination number between reactants and products on surfaces.The deviation of the calculated elementary reaction energies can be accumulated to a large value for chemical reaction involving multiple steps and vary considerably with different exchange-correlation density functionals calculations.The different exchange-correlation density functionals are found to influence considerably the selectivity of Ru(0001)surface for methane,ethylene,and ethane formation determined by the adsorption energies of intermediates involved.However,the influence on the barriers of the elementary surface reactions and the structural sensitivity of Ru(0001)and Ru(1011)are modest.Our work highlights the limitation of exchange-correlation density functionals on computational catalysis and the importance of choosing a proper exchange-correlation density functional in correctly evaluating the activity and selectivity of a catalyst.展开更多
基金The National High Technology Research and Development Program of China(863Program)(No.2001AA115300)the Natural Science Foundation of Liaoning Province(No.20031018,20062023)
文摘To prevent server compromise attack and password guessing attacks,an improved and efficient verifier-based key exchange protocol for three-party is proposed,which enables two clients to agree on a common session key with the help of the server.In this protocol,the client stores a plaintext version of the password,while the server stores a verifier for the password.And the protocol uses verifiers to authenticate between clients and the server.The security analysis and performance comparison of the proposed protocol shows that the protocol can resist many familiar attacks including password guessing attacks,server compromise attacks,man-in-the-middle attacks and Denning-Sacco attacks,and it is more efficient.
基金Supported by the National Natural Science Foundation of China under Grant No.11071157Shanghai Leading Academic Discipline Project under Grant No.J50101Beijing Natural Science Foundation under Grant No.1101024 and PHR(IHLB)
文摘Solutions of a noncommutative nonisospectral Kadomtsev-Petviashvili equation are given in terms of quasiwronskian and quasigrammian respectively. These solutions are verified by direct substitutions. Dynamics of some obtained solutions are illustrated.
文摘The present work contributed to a new developed production method for enhancing the quality of isoamylene (IA) by adding a small amount of tertiary amyl alcohol (TAA) to the catalyst of strong acid cation exchange resin. TAA improved the selectivity of 2-methyl-2-butene (2M2B) at a high conversion level for the isomerization of IA. Compared with the other results from the current IA units, the conversion of 2-methyl- 1-butene (2M1B), the mass ratio of 2M2B to 2M1B and the selectivity of 2M2B were increased from 0.5474, 7.32 and 0.6864 to 0.72, 12 and 0.95, respectively, while the dimers content in the products decreased from 4.38% to below 1.0%. Optimized conditions for IA isomerization consisted of temperature between 28 and 33℃ and system pressure of 0.5 MPa, weight hourly space velocity of 8.0 h-1 with TAA mass fraction of 0.7%-0.9% in raw material. The results in lab supported bases for the developed process in industrial application which was later proved to be successful. In addition, a possible mechanism of the isomerization process was speculated to propose a key step of water formation in the TAA-added isomerization process and a verified experiment was conducted to support this speculation.
基金supported by the State Key Program of National Natural Science of China(Grant Nos. 61332019)the National Natural Science Foundation of China (61572303)+7 种基金National Key Research and Development Program of China ( 2017YFB0802003 , 2017YFB0802004)National Cryptography Development Fund during the 13th Five-year Plan Period (MMJJ20170216)the Foundation of State Key Laboratory of Information Security (2017-MS-03)the Fundamental Research Funds for the Central Universities(GK201702004,GK201603084)Major State Basic Research Development Program of China (973 Program) (No.2014CB340600)National High-tech R&D Program of China(2015AA016002, 2015AA016004)Natural Science Foundation of He Bei Province (No. F2017201199)Science and technology research project of Hebei higher education (No. QN2017020)
文摘A cryptosystem with non-commutative platform groups based on conjugator search problem was recently introduced at Neural Computing and Applications 2016. Its versatility was illustrated by building a public-key encryption scheme. We propose an algebraic key-recovery attack in the polynomial computational complexity. Furthermore, we peel off the encryption and decryption process and propose attack methods for solving the conjugator search problem over the given non-abelian group. Finally, we provide corresponding practical attack examples to illustrate the attack methods in our cryptanalysis, and provide some improved suggestions.
基金Supported by the National Natural Science Foundation of China(21276076)the Fundamental Research Funds for the Central Universities of China(WA1014003)State Key Laboratory of Chemical Engineering(SKL-ChE-10C06)
文摘A carbon-based sulfonated catalyst was prepared by direct sulfonation and carbonization (in moderate conditions:200 °C, 12 h) of red liquor solids, a by-product of paper-making process. The prepared sulfonated cata-lyst (SC) had aromatic structure, composed of carbon enriched inner core, and oxygen-containing (SO3H, COOH, OH) groups enriched surface. The SO3H, COOH, OH groups amounted to 0.74 mmol·g^-1, 0.78 mmol·g^-1, 2.18 mmol·g^-1, respectively. The fresh SC showed much higher catalytic activity than that of the traditional solid acid catalysts (strong-acid 732 cation exchange resin, hydrogen type zeolite socony mobile-five (HZSM-5), sulfated zir-conia) in esterification of oleic acid. SC was deactivated during the reactions, through the mechanisms of leaching of sulfonated species and formation of sulfonate esters. Two regeneration methods were developed, and the catalytic activity can be mostly regenerated by regeneration Method 1 and be fully regenerated by regeneration Method 2, respectively.
基金Supported by the China Pcetdoctoral Science Foundation by a grant from Henan University(05YBZR014)Supported by the Tianyuan Foundation for Mathematics of National Natural Science Foundation of China(10626016)
文摘By introducing the noncommutative differential calculus on the function space of the infinite/finite set and construct a homotopy operator, one prove the analogue of the Poincare lemma for the difference complex. As an application of the differential calculus, a two dimensional integral model can be derived from the noncommutative differential calculus.
基金supported by the National Natural Science Foundation of China(No.11627806 and No.61301015)the Priority Academic Programme Development of Jiangsu Higher Education Institutions
文摘Dense arrays of Fe-Cr alloy clusters with different Cr ratios were fabricated by gas-phase cluster beam deposition. The complex multiphase structure and various coupling effects in the cluster arrays were studied. A lattice mismatched tetragonal-like morphology of the Fe-Cr alloy cluster was observed at large Cr ratio. An exchange bias effect was observed and was shown to be dependent on the proportion of the Cr components in the alloy. With the increase of the Cr composition, the exchange bias field became smaller and stronger dipolar interactions between the clusters developed. Residual coercivity and magnetization, which were more remarkable in the tetragonal-like clusters, were observed above the ferromagnetic-superparamagnetic transition temperature. The experimental results of the coercive field and the bias field at different temperatures demonstrated that the tetragonal-like clusters had better thermal stability and greater anisotropy.
基金The project supported by Tianyuan Foundation for Mathematics under Grant No. 10626016 of National Natural Science Foundation of China, China Postdoctoral Science Foundation, Beijing Jiao-Wei Key Project under Grant No. KZ 200310028010, and National Natural Science Foundation of China under Grant No. 10375038
文摘Based on noncommutative differential calculus, we present a theory of prolongation structure for semidiscrete non/inear evolution equations. As an illustrative example, a semi-discrete model of the non/inear SchrSdinger equation is discussed in terms of this theory and the corresponding Lax pairs are also given.
基金the National Natural Science Foundation of China (No. 10571162)the Natural Science Foundation of Zheji-ang Province, China (No. Y605181)
文摘There are some curved interfaces in ocean acoustic waveguides. To compute wave propagation along the range with some marching methods, a flattening of the internal interfaces and a transforming equation are needed. In this paper a local orthogonal coordinate transform and an equation transformation are constructed to flatten interfaces and change the Helmholtz equation as a solvable form. For a waveguide with a flat top, a fiat bottom and n curved interfaces, the coefficients of the transformed Helmholtz equation are given in a closed formulation which can be thought of as an extension of the formal work related to the equation transformation with two curved internal interfaces. In the transformed horizontally stratified waveguide, the one-way reformulation based on the Dirichlet-to-Neumann (DtN) map is then used to reduce the boundary value problem to an initial value problem. Numerical implementation of the resulting operator Riccati equation uses a large range step method to discretize the range variable and a truncated local eigenfunction expansion to approximate the operators. This method is particularly useful for solving long range wave propagation problems in slowly varying waveguides. Furthermore, the method can also be applied to wave propagation problems in acoustic waveguides associated with varied density.
基金Supported by the State Key Development Program for Basic Research of China(2013CB228104,2010CB732205)Ph.D Programs Foundation of Ministry of Education of China(20120172110011)the National High Technology Research and Development Program of China(2012AA051801)
文摘A carbon-based sulfonated catalyst was prepared by direct sulfonation and carbonization (in moderate conditions:200 °C, 12 h) of red liquor solids, a by-product of paper-making process. The prepared sulfonated cata-lyst (SC) had aromatic structure, composed of carbon enriched inner core, and oxygen-containing (SO3H, COOH, OH) groups enriched surface. The SO3H, COOH, OH groups amounted to 0.74 mmol·g^-1, 0.78 mmol·g^-1, 2.18 mmol·g^-1, respectively. The fresh SC showed much higher catalytic activity than that of the traditional solid acid catalysts (strong^-acid 732 cation exchange resin, hydrogen type zeolite socony mobile-five (HZSM-5), sulfated zir-conia) in esterification of oleic acid. SC was deactivated during the reactions, through the mechanisms of leaching of sulfonated species and formation of sulfonate esters. Two regeneration methods were developed, and the catalytic activity can be mostly regenerated by regeneration Method 1 and be fully regenerated by regeneration Method 2, respectively.
文摘The amounts of soil nonexchangeable K extracted with 0.01 mL/ L oxalic acid and citric acid solutions and that with boiling 1 mL/ L HNO3 for ten minutes were remarkably significantly correlated with each other, and the amount extracted with the oxalic acid solution was higher than that with the citric acid solution. The soil nonexchangeable K release was comprised of two first-order kinetic processes. The faster one was ascribed to the interlayer K in outer sphere, while the slower one to that in inner sphere. The rate constants of the soil nonexchageable K were significantly correlated with the amounts of nonexchangeable K extracted with boiling ImL/ L HNO3 for ten minutes. Study on the fitness of different kinetic equations indicated that the first-order, parabolic diffusion and zero-order equations could all describe the release of soil nonexchangeable K. well, but Elovich equation was not suitable to describe it.
文摘Soil and tissue analyses are usually used in identifying potassium(K) deficiencies and predicting K fertilizer requirements of crops.The critical levels of both soil and fresh leaf tissue at seventh leaf stage were developed and assessed for canola,chickpea and sunflower grown on two Saskatchewan,soils,with six rates of K fertilizer supply, in a growth chamber experiment.The available potassium in soils was determined by two methods:1)resin strip extraction, and 2) NH4OAC extraction. The potassium in fresh leaves was determined at seventh leaf stage by a simple procedure using a common garlic press and injector to extract the plant sap and testing the sap with a handheld ion selection electrode meter. The results shoWed significant relationships between the resin strip extractable K and NH4OAC extractable K, and between the plant uptake of total K and the supply of available K in the soils determined by the two methods. Good relationships were also found between the potassium in fresh leaves and the plant uptake of total K for canola, chickpea and sunflower.The resin strip extraction for K was calibrated using common NH4OAC extraction, and recommended for routine analyses because of its simplicity and sensitivity.
文摘Nowadays, the e-mail exchange has been prevailing all over the world. Nevertheless, studies on power exercised and enacted in e-mail communication within a corporation can hardly be found at home. The present study, based on the theoretical framework of power& solidarity and politeness systems (Scollon,R and Scollon, S.W. 2000), is made with an attempt to explore the power relations in e-mail exchange among staffof"upper-lower" ranks within multinational corporations in China. The study shows that, in modern multinational corporations, power is an underlying force. To mask and mystify power, we need to resort to a range of linguistic strategies such as the use of relative modality, inclusive pronoun "we/our", the selection of informal words and the preferred FN (first names) forms of addressing.
基金This work was supported by the Key Technologies R&D Program of China(No.2018YFA0208603)the National Natural Science Foundation of China(No.22172150 and No.91945302)+5 种基金the Chinese Academy of Sciences Key Project(QYZDJ-SSW-SLH054)the Start-up Funds of University of Science and Technology of China(No.KY2060000171)the National Natural Science Foundation of Anhui province(No.2108085QB62)USTC Research Funds of the Double First-Class Initiative(No.YD2060002012)K.C.Wong Education(No.GJTD-2020-15)highPerformance Computational Resources provided by the University of Science and Technology of China(http://scc.ustc.edu.cn)and Hefei Advanced Computing center.
文摘Density functional theory(DFT)has been established as a powerful research tool for heterogeneous catalysis research in obtaining key thermodynamic and/or kinetic parameters like adsorption energies,enthalpies of reaction,activation barriers,and rate constants.Understanding of density functional exchangecorrelation approximations is essential to reveal the mechanism and performance of a catalyst.In the present work,we reported the influence of six exchange-correlation density functionals,including PBE,RPBE,BEEF+vdW,optB86b+vdW,SCAN,and SCAN+rVV10,on the adsorption energies,reaction energies and activation barriers of carbon hydrogenation and carbon-carbon couplings during the formation of methane and ethane over Ru(0001)and Ru(1011)surfaces.We found the calculated reaction energies are strongly dependent on exchange-correlation density functionals due to the difference in coordination number between reactants and products on surfaces.The deviation of the calculated elementary reaction energies can be accumulated to a large value for chemical reaction involving multiple steps and vary considerably with different exchange-correlation density functionals calculations.The different exchange-correlation density functionals are found to influence considerably the selectivity of Ru(0001)surface for methane,ethylene,and ethane formation determined by the adsorption energies of intermediates involved.However,the influence on the barriers of the elementary surface reactions and the structural sensitivity of Ru(0001)and Ru(1011)are modest.Our work highlights the limitation of exchange-correlation density functionals on computational catalysis and the importance of choosing a proper exchange-correlation density functional in correctly evaluating the activity and selectivity of a catalyst.