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A DFT study of two-dimensional P_2Si monolayer modified by single transition metal(Sc-Cu)atoms for efficient electrocatalytic CO_(2)reduction 被引量:1
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作者 Chaozheng He houyong yang +3 位作者 Xi Fu Xiaoli Cheng Jiyuan Guo Ling Fu 《Chinese Chemical Letters》 SCIE CAS CSCD 2023年第5期580-586,共7页
In the present work,a stable two-dimensional(2D)P_(2)Si monolayer was predicted.The monolayer is semimetallic/metallic under the PBE/HSE06 functional and is mechanically isotropic.The stability of the P_(2)Si monolaye... In the present work,a stable two-dimensional(2D)P_(2)Si monolayer was predicted.The monolayer is semimetallic/metallic under the PBE/HSE06 functional and is mechanically isotropic.The stability of the P_(2)Si monolayer has been proved via cohesive energy,mechanical criteria,molecular dynamics simulation,and phonon dispersion respectively,and the monolayer possesses high carrier mobility which is three times that of Mo S_(2).On the other hand,the catalytic performance of the P_(2)Si monolayer modified with a single transition metals(M=Sc-Cu)atom for the electrochemical reduction of CO_(2)was investigated,and the monolayer can catalyze CO_(2)with three constraints:stable molecular dynamics,high migration potential of metal atoms,and suitable band gap for electrocatalyst after metal doping exhibiting excellent catalytic stabilization activity and CRR selectivity.In addition,the reduction product of V@P_(2)Si is HCOOH with an overpotential as low as 0.75 V,and the most suitable reaction path is^(*)CO_(2)→^(*)CHOO→O^(*)CHOH→^(*)+HCOOH with the final reduction product HCOOH obtained.As a whole,the above results endow the P_(2)Si monolayer to be a good 2D material holding great promises for applications in nanoelectronics and CO_(2)reduction catalysts. 展开更多
关键词 First-principles calculation Global optimization method CO_(2)electrochemical reduction reaction Single-atom catalysts Phosphorus silicon compound
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A promising controllable CO_(2)capture and separation materials for CO_(2)/CH_(4)/H_(2)under electric field
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作者 Chaozheng He houyong yang Ling Fu 《Chinese Chemical Letters》 SCIE CAS CSCD 2023年第5期587-593,共7页
As the greenhouse effect concerns increases,the development of new materials for the efficient capture and separation of CO_(2)gas from gas mixtures has become a matter of urgency.In this study,we performed density fu... As the greenhouse effect concerns increases,the development of new materials for the efficient capture and separation of CO_(2)gas from gas mixtures has become a matter of urgency.In this study,we performed density functional theory(DFT)calculations to investigate the adsorption and separation behavior of CO_(2)/CH_(4)/H_(2)on the surface of two-dimensional(2D)Al_(2)C materials under positive/negative applied electric fields.In the absence of an electric field CO_(2)is weakly physisorbed on the Al_(2)C surface,but with the application of an applied electric field,the adsorption state of CO_(2)gradually changes from physical to chemisorption(adsorption energy changes from-0.29 e V to-3.61 e V),while the negative electric field has little effect on the adsorption of CO_(2).We conclude that the C=O bond in adsorbed CO_(2)can be activated under an external electric field(maximum activation of 15%under an external electric field of 0-0.005 a.u.).Only in the presence of an applied electric field of 0.0033 a.u.and temperatures above525 K/675 K can the adsorption/separation reaction of CO_(2)single adsorption and CO_(2)/CH_(4)/H_(2)mixture be spontaneous.The adsorption/desorption of CO_(2)on Al_(2)C nanosheet in an electric field of 0.003-0.0033 a.u.is all exothermic,which can be easily controlled by switching on/off the electric field without any energy barriers.The capacity of Al_(2)C to capture CO_(2)per unit electric field decreases with increasing CO_(2)concentration,but still has efficient gas separation properties for CO_(2)/CH_(4)/H_(2).Our theoretical results could provide guidance for designing high-capacity and high-selectivity CO_(2)capture materials. 展开更多
关键词 CO_(2)capture Electric-field controlled CO_(2)/CH_(4)/H_(2)mixture sequestration Density functional theory Two-dimensional materials
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Capture and separation of CO_(2)on BC_(3)nanosheets:A DFT study 被引量:2
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作者 houyong yang Chaozheng He +4 位作者 Ling Fu Jinrong Huo Chenxu Zhao Xiuyuan Li Yan Song 《Chinese Chemical Letters》 SCIE CAS CSCD 2021年第10期3202-3206,共5页
In order to reduce the greenhouse effect caused by the rapid increase of CO_(2)concentration in the atmosphere,it is necessary to develop more efficient,controllable,and highly sensitive adsorbing materials.In this st... In order to reduce the greenhouse effect caused by the rapid increase of CO_(2)concentration in the atmosphere,it is necessary to develop more efficient,controllable,and highly sensitive adsorbing materials.In this study,the adsorption behavior of CO_(2)on BC_(3)nanosheets under an external electric field was explored based on density functional theory(DFT).It was found that CO_(2)experienced a transition from physisorption to chemisorption in the electric field range of 0.0060-0.0065 a.u..In addition,the adsorption/desorption of CO_(2)is reversible and can be precisely controlled by switching on/off at the electric field of 0.0065 a.u..The selective adsorption of CO_(2)/H_(2)/CH_(4)by BC_(3)can also be used to realize gas separation and purification under different electric fields.This study highlighted the potential application of BC_(3)nanosheets as a high-performance,controllable material for CO_(2)capture,regeneration,and separation in an electric field. 展开更多
关键词 HEXAGONAL BC_(3) Electric field Density functional theory CO_(2)capture and separation
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Predicted a honeycomb metallic BiC and a direct semiconducting Bi_(2)C monolayer as excellent CO_(2)adsorbents
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作者 Menghui Xi Chaozheng He +4 位作者 houyong yang Xi Fu Ling Fu Xiaoli Cheng Jiyuan Guo 《Chinese Chemical Letters》 SCIE CAS CSCD 2022年第5期2595-2599,共5页
We predicted two stable two-dimensional materials of carbon and bismuth elements,namely BiC and Bi_(2)C monolayers.The stabilities of two monolayers were examined by cohesive energy,Born criteria,first-principle MD si... We predicted two stable two-dimensional materials of carbon and bismuth elements,namely BiC and Bi_(2)C monolayers.The stabilities of two monolayers were examined by cohesive energy,Born criteria,first-principle MD simulations and phonon spectra,respectively.By including the spin-orbit coupling effects,the BiC monolayer is a metal and the Bi_(2)C monolayer possesses a narrow direct(indirect)band gap of 0.403(0.126)eV under the HSE06(GGA-PBE)functional.For the adsorption of CO_(2)molecules,the BiC and Bi_(2)C monolayers have three stable adsorption sites C2,T3 and T4 with the adsorption energies as-0.57,-0.51 and-0.81 eV,and the activation ability on the adsorption as T4>T3>C2.These consequences make the BiC and Bi_(2)C monolayers to be promising adsorbents to capture CO_(2)gas,the Bi_(2)C monolayer to be well photovoltaics and optoelectronics material,and the BiC monolayer to be ideal battery and electronics materials,respectively. 展开更多
关键词 First-principles calculation Global optimization method MONOLAYER Bismuth carbide compounds CO_(2)adsorbents SEMICONDUCTING
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Prediction of semiconducting SiP_(2)monolayer with negative Possion’s ratio,ultrahigh carrier mobility and CO_(2)capture ability
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作者 Xi Fu houyong yang +4 位作者 Ling Fu Chaozheng He Jinrong Huo Jiyuan Guo Liming Li 《Chinese Chemical Letters》 SCIE CAS CSCD 2021年第3期1089-1094,共6页
Using particle swarm optimization(PSO)methodology for crystal structure prediction,we predicted a novel two-dimensional(2 D)monolayer of silicide diphosphorus compound:SiP_(2),which exhibits good stability as examined... Using particle swarm optimization(PSO)methodology for crystal structure prediction,we predicted a novel two-dimensional(2 D)monolayer of silicide diphosphorus compound:SiP_(2),which exhibits good stability as examined via cohesive energy,mechanical criteria,molecular dynamics simulation and all positive phonon spectrum,respectively.The SiP_(2)monolayer is an indirect semiconductor with the band gap as 1.8484 eV(PBE)or 2.681 eV(HSE06),which makes it more advantageous for high-frequencyresponse optoelectronic materials.Moreover,the monolayer is a relatively hard auxetic material with negative Possion’s ratios,and also possesses a ultrahigh carrier mobility(1.069×10^(5)cm^(2)V^(-1)s^(-1))which is approximately four times the maximum value in phosphorene and comparable to the value of graphene and CP monolayers.Furthermore,the effects of strains on band structures and optical properties of SiP_(2)monolayer have been studied,as well as CO_(2)molecules can be strongly chemically adsorbed on the SiP_(2)monolayer.A semiconductor-to-metal transition for-9.5%strain ratio case and a huge optical absorption capacity on the order of 10^(6)cm^(-1)in visible region present.These theoretical findings endow SiP_(2)Monolayer to be a novel 2 D material holding great promises for applications in highperformance electronics,optoelectronics,mechanics and CO_(2)capturing material. 展开更多
关键词 First-principles calculation Global optimization method Semiconducting monolayer Silicide diphosphorus compound Auxetic material CO_(2)capturing material
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