儒家的心法与密理--《易》《学》《庸》之间的互通互融性

《大学》与《中庸》是儒门心法,《周易》则为儒家的密理。三者之间可以互阐互释、相得益彰。自孟子以后儒门心法失传,汉、宋之儒皆未得之,故不能开后世之教。《周易》所蕴含的'圣人之意'就是教导人们由'德'返'道'即由'后天'返'先天'。《大学》首揭'内圣外王'之道。'止至善'为道之体,'明明德'为道之用。格致诚正是内功,修齐治平则为外行。《中庸》的性情论与《周易》的性情论可以互相印证。《大学》《中庸》有助于人们理解《周易》的'继善成性'说。《周易》亦内蕴《中庸》的'中和'之意。《中庸》的'诚'兼具体用、包举内外。要实现儒家思想的现代化转化,就必须体悟并践行儒家的心法与密理。

用QBASIC语言编程处理密理根油滴实验数据

提出了用逐差法处理密理根油滴实验数据的基本算法 ,在此基础上设计了用计算机语言编程处理数据的方框图 ,并用 QBASIC语言编出了程序 ,对实例数据进行了处理。程序提示性强 ,能正确、快捷地处理数据 。

制药企业如何保证过滤安全、且满足法规要求?——密理博(中国)过滤技术研发及验证中心、密理博(中国)工程技术中心

金秋十月、硕果丰收的时节,2008年10月21日位于中国上海张江高科的"密理博(中国)过滤技术研发及验证中心"、"密理博(中国)工程技术中心"盛大开业。开业庆典系列活动吸引来自各大制药企业、研究机构。

房建工程灰土挤密桩地基处理质量控制措施

通过对灰土挤密桩地基处理技术原理的分析,讨论了灰土挤密桩地基处理工程中存在的问题,并对如何控制其质量进行了探讨,提出了相应的解决措施,以进一步提高房建工程灰土挤密桩地基处理的质量。

浅析饱和砂土地震液化挤密砂石桩地基处理的试验工艺

南水北调中线工程总干渠渠道长,沿线地质情况变化复杂,需要根据渠道不同的地质情况,分别设计不同的地基基础处理方法。本文结合南水北调中线一期工程总干渠潮河第五标段渠道工程简要介绍了渠堤饱和砂土地震液化挤密砂石桩地基处理的试验工艺和安全文明施工等。

密歇根理工大学

本文介绍了密歇根理工大学的学校概况、入学要求、专业设置以及学费和经济资助等情况。

钻孔夯密桩法处理建筑物基础下防空洞

针对建筑工程中建筑物基础下存在防空洞,通过对工程实例分析,提出采用钻孔夯扩挤密桩法进行处理的方法,对地基处理效果进行对比分析,证明该方法是行之有效的。

咳喘病人的气候护理

咳喘病人的气候护理钱永华乌兰察布盟医院（０１２０００）１９９４年８月１２日收稿咳喘是北方地区老年人的常见病，多发病。慢性喘息型支气管炎、肺气肿、肺心病、支气管哮喘，均属咳喘范畴。此病常反复发作，不易治愈，每因气候变化、节令交换，而诱发病情加重，严重地...

Adsorption behaviors and mechanisms of gold recovery from thiosulfate solution by ion exchange resin

The adsorption behaviors and mechanisms of gold from thiosulfate solution on strong-base anion exchange resin were systematically investigated.The comparison experiment of adsorption ability and selectivity for gold showed that gel Amberlite IRA-400 resin with Type Ⅰ quaternary ammonium functional group had better adsorption performance.The increases of resin dosage,ammonia concentration and solution pH were favorable to gold adsorption,whereas the rises of cupric and thiosulfate concentrations were disadvantageous to gold loading.Microscopic characterization results indicated that gold was adsorbed in the form of [Au(S_(2)O_(3))_(2)]^(3–) complex anion by exchanging with the counter ion Cl^(–) in the functional group of the resin.Density functional theory calculation result manifested that gold adsorption was mainly depended on the hydrogen bond and van der Waals force generated between O atom in [Au(S_(2)O_(3))_(2)]^(3–) and H atom in the quaternary ammonium functional group of the resin.

Insights into Reduction of CO_(2)to CO Catalyzed by Pyramidal-4Ni Clusters Supported on Doped CeO_(2)

Converting CO_(2)into valuable chemicals has become a widely used research method for CO_(2)conversion.In this work,the catalytic performance of pyramidal-4Ni catalysts supported on rare earth metal-doped CeO_(2)towardCO_(2)reductionreaction(CO_(2)RR)was investigated by using density-functional theorycalculations.For rare earth metal-doped CeO_(2),2Ce is substituted by 2 trivalent cations and at the same time one oxygen vacancy is created to make charge compensation.We investigated the oxygen vacancy nearest(Vo,N)and next-nearest(Vo,NN)to 4Ni,and found releasing CO and CO_(2)dissociation are the rate-determining steps,respectively,via the path of Vo,N and Vo,NN.Among the studied dopants(Ga,Sb,Lu,Gd,Pr,La,Bi),Gd is identified as the best dopant for catalyzing the reduction of CO_(2)at 823 K,with the turn-over frequency(TOF)of 104 times as large as that over 4Ni supported on pure CeO_(2).This exploration provides theoretical support and guidance for the research and application of rare earth metaldoped CeO_(2)-loaded Ni catalysts in the field of CO_(2)reduction.

Coverage Dependent Dissociative Adsorption of HCl on Au(111)

Dissociative adsorption of HCl on Au(111)has become one of unsolved puzzles in surface chemistry.Despite tremendous efforts in the past years,varioustheoretical models still greatly overestimate the zero-coverage initial sticking probabilities(So).To find the origin of the large experiment-theory discrepancy,we have revisited the dissociative adsorption of HCl on Au(111)with a newly designed molecular beam-surface apparatus.The zero-coverage So derived from Cl-coverage measurements with varying HCl doses agree well with previous ones.However,we notice a sharp change of the coverage/dose slope with the HCl dosage at the low coverage regime,which may result in some uncertainties to the fitted So value.This seems consistent with a coverage-dependence of the dissociation barrier predicted by density functional theory at low Cl-coverages.Our results reveal the potential inconsistency of utilizing simulations with finite coverage to compare against experimental data with zero coverage in this system,and provide guidance for improving both experiment and theory in this regard.

A density functional theory study of polarons on different TiO_(2) surfaces

Polarons are widely considered to play a crucial role in the charge transport and photocatalytic performance of materials,but the mechanisms of their formation and the underlying driving factors remain a matter of controversy.This study delves into the formation of polarons in different crystalline forms of TiO_(2) and their connection with the materials'structure.By employing density functional theory calculations with on-site Coulomb interaction correction(DFT+U),we provide a detailed analysis of the electronic polarization behavior in the anatase and rutile forms of TiO_(2).We focus on the polarization properties of defect-induced and photoexcited excess electrons on various TiO_(2) surfaces.The results reveal that the defect electrons can form small polarons on the anatase TiO_(2)(101)surface,while on the rutile TiO_(2)(110)surface,both small and large polarons(hybrid-state polarons)are formed.Photoexcited electrons are capable of forming both small and large polarons on the surfaces of both crystal types.The analysis indicates that the differences in polaron distribution are primarily determined by the intrinsic properties of the crystals;the structural and symmetry differences between anatase and rutile TiO_(2) lead to the distinct polaron behaviors.Further investigation suggests that the polarization behavior of defect electrons is also related to the arrangement of electron orbitals around the Ti atoms,while the polarization of photoexcited electrons is mainly facilitated by the lattice distortions.These findings elucidate the formation mechanisms of different types of polarons and may contribute to understanding the performance of TiO_(2)in different fields.

First-Principles Study of Blue Phosphorene and Graphene Intralayer Heterostructure as Anode Materials for Rechargeable Li-lon Batteries

There is an ideal desire to develop the high-performance anodes materials for Liion batteries(LIBs),which requires not onlyhigh stability and reversibility,but also rapidcharging/discharging rate.In this work,webuiltablue phosphorene-graphene(BlueP-G)intralayer heterostructure by connecting BlueP and graphene monolayers at zigzag edges with covalent bonds.Based on the density functional theory simulation,the electronic structure of the heterostructure,Li adsorption and Li diffusion on heterostructure were systematically investigated.Compared with the pristine BlueP,the existence of graphene layer increases the overall conductivity of BlueP-G intralayer heterostructure.The significantly enhanced adsorption energy indicates the Li deposition on anode surface is energetically favored.The fast diffusion of Li with energy barrier as low as 0.02-0.09 eV indicates the growth of Li dendrite could be suppressed and the stability and reversibility of the battery will be increased.With a combination of increased conductivity of electronic charge,excellent Li adsorption and Li mobility on surface,BlueP-G intralayer heterostructure with zigzag interface is quite promising in the application of anode material for Li-ion batteries.

Enhanced Oxygen Evolution Reaction Performance by Dynamic Adsorption of Intermediates on C2N-Supported Single Atom Catalysts

The dynamic adsorption of possible intermediates on single-atom catalysts(SACs)under working condition plays a key role in the electrocatalytic performance by the oxygen evolution reaction(OER),and therefore the performance of the dynamic adsorption should be fully considered in the theoretical screening of potential SACs.Based on density functional theory calculations,the OER performance of 27 types of C_(2)N-supported single transition metal atoms(TM@C_(2)N)is systematically investigated without and with considering the dynamic adsorption of possible intermediates.Without considering dynamic adsorption,only Rh@C_(2)N and Ni@C_(2)N are screened out as good catalysts.However,by further considering the dynamic adsorption configurations of possible intermediates,more promising TM@C_(2)N SACs including Fe(Co,Ni,Ru,Rh,Ir)@C_(2)N toward the OER are screened out.The presence of the intermediates(*HO,*O)on SACs could shift their d band center toward lower energy level,which makes the interaction between the adsorbate and SACs moderate and thus enhances their OER performance.The present work is instructive for further screening and designing of efficient single-atom catalysts for the oxygen evolution reaction.

Development of Ni_(x)/Mg_(1-x)-MOF-74 for highly efficient CO_(2)/N_(2) separation

To enhance the separation selectivity of Mg-MOF-74 towards CO_(2) in a CO_(2)/N_(2) mixture,a series of Mg-MOF-74 and Ni_(x)/Mg_(1-x)-MOF-74 adsorbents were prepared by solvothermal synthesis in this paper.It was found that the adsorption capacity of Mg-MOF-74 for CO_(2) could be effectively increased by optimizing the amount of acetic acid.On this basis,the bimetal MOF-74 adsorbent was prepared by metal modification.The multi-component dynamic adsorption penetration analysis was utilized to examine the CO_(2) adsorption capacity and CO_(2)/N_(2) selectivity of the diverse adsorbent materials.The results showed that Ni0.11/Mg0.89-MOF-74 showed a CO_(2) adsorption capacity of 7.02 mmol/g under pure CO_(2) atmosphere and had a selectivity of 20.50 for CO_(2)/N_(2) under 15% CO_(2)/85%N_(2) conditions,which was 10.2% and 18.02% higher than that of Mg-MOF-74 respectively.Combining XPS,SEM and N_(2) adsorption-desorption characterization analysis,it was attributed to the effect of the more stable unsaturated metal sites Ni into the Mg-MOF-74 on the pore structure and the synergistic interaction between the two metals.Density Functional Theory(DFT)simulations revealed that the synergistic interaction between modulated the electrostatic potential strength and gradient of the material,which was more favorable for the adsorption of CO_(2) molecules with small diameters and large quadrupole moment.In addition,the Ni0.11/Mg0.89-MOF-74 showed commendable cyclic stability,underscoring its promising potential for practical applications.

Effect of Elastic Strains on Adsorption Energies of C,H and O on Transition Metal Oxides

Platinum(Pt)-based noble metal catalysts(PGMs)are the most widely used commercial catalysts,but they have the problems of high cost,low reserves,and susceptibility to small-molecule toxicity.Transition metal oxides(TMOs)are regarded as potential substitutes for PGMs because of their stability in oxidizing environments and excellent catalytic performance.In this study,comprehensive investigation into the influence of elastic strains on the adsorption energies of carbon(C),hydrogen(H)and oxygen(O)on TMOs was conducted.Based on density functional theory(DFT)calculations,these effects in both tetragonal structures(PtO_(2),PdO_(2))and hexagonal structures(ZnO,CdO),along with their respective transition metals were systematically explored.It was identified that the optimal adsorption sites on metal oxides pinpointed the top of oxygen or the top of metal atom,while face-centered cubic(FCC)and hexagonal close-packed(HCP)holes were preferred for the transition metals.Furthermore,under the influence of elastic strains,the results demonstrated significant disparities in the adsorption energies of H and O between oxides and transition metals.Despite these differences,the effect of elastic strains on the adsorption energies of C,H and O on TMOs mirrored those on transition metals:adsorption energies increased under compressive strains,indicating weaker adsorption,and decreased under tension strains,indicating stronger adsorption.This behavior was rationalized based on the d-band model for adsorption atop a metallic atom or the p-band model for adsorption atop an oxygen atom.Consequently,elastic strains present a promising avenue for tailoring the catalytic properties of TMOs.

Oxygen Reduction Reaction Activity of Fe-based Dual-Atom Catalysts with Different Local Configurations via Graph Neural Representation

The performance of proton exchange membrane fuel cells depends heavily on the oxygen reduction reaction(ORR)at the cathode,for which platinum-based catalysts are currently the standard.The high cost and limited availability of platinum have driven the search for alternative catalysts.While FeN4 single-atom catalysts have shown promising potential,their ORR activity needs to be further enhanced.In contrast,dual-atom catalysts(DACs)offer not only higher metal loading but also the ability to break the ORR scaling relations.However,the diverse local structures and tunable coordination environments of DACs create a vast chemical space,making large-scale computational screening challenging.In this study,we developed a graph neural network(GNN)-based framework to predict the ORR activity of Fe-based DACs,effectively addressing the challenges posed by variations in local catalyst structures.Our model,trained on a dataset of 180 catalysts,accurately predicted the Gibbs free energy of ORR intermediates and overpotentials,and identified 32 DACs with superior catalytic activity compared to FeN4 SAC.This approach not only advances the design of high-performance DACs,but also offers a powerful computational tool that can significantly reduce the time and cost of catalyst development,thereby accelerating the commercialization of fuel cell technologies.

Theoretical insights into oxygen reduction reaction on Au-based single-atom alloy cluster catalysts

Developing highly active alloy catalysts that surpass the performance of platinum group metals in the oxygen reduction reaction(ORR)is critical in electrocatalysis.Gold-based single-atom alloy(AuSAA)clusters are gaining recognition as promising alternatives due to their potential for high activity.However,enhancing its activity of AuSAA clusters remains challenging due to limited insights into its actual active site in alkaline environments.Herein,we studied a variety of Au_(54)M_(1) SAA cluster catalysts and revealed the operando formed MO_(x)(OH)_(y) complex acts as the crucial active site for catalyzing the ORR under the basic solution condition.The observed volcano plot indicates that Au_(54)Co_(1),Au_(54)M_(1),and Au_(54)Ru_(1) clusters can be the optimal Au_(54)M_(1) SAA cluster catalysts for the ORR.Our findings offer new insights into the actual active sites of AuSAA cluster catalysts,which will inform rational catalyst design in experimental settings.

Exploration of Earth-Abundant Transition Metals(Fe,Co,Ni)Doped on W_(18)O_(49)System as Electrocatalysts for Urea Productiont

The conversion of inert N_(2)and CO_(2)into urea by electrocatalytic technology not only reduces the cost of urea synthesis in future,but also alleviatesthe environmental pollution problem caused by carbon emission in traditional industrial production.However,facing downside factors such as strong competitive reactions and unclear reaction mechanism,the design of high-performance urea catalysts is imminent.This study demonstrates that W_(18)O_(49)system doped heteronuclear metals(TM=Fe,Co,Ni)can effectively solve the problem of competitive adsorption between N_(2)and CO_(2)and realize the co-adsorption of N_(2)and CO_(2)at diverse sites.Their theoretical limiting voltages for urea production on TM-W_(18)O_(49)(TM=Fe,Co,Ni)systems are-0.46 V,-0.42 V and-0.52 V,respectively.The results are all lower than that of the contrastive voltage in pristine W_(18)O_(49)system(-0.91 V),further indicating the rationality and necessity of single-atom doped strategy for the co-reduction of two molecules.Specially,Co-W_(18)O_(49)can theoretically inhibit the side reactions of NRR,CO_(2)RR,and HER,which deserve future experimental exploration in future.The study suggests that doping heteronuclear metal into transition metal oxides is a feasible scheme to solve competitive adsorption and improve catalytic performance.