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Toward accurate and efficient dynamic computational strategy for heterogeneous catalysis:Temperature-dependent thermodynamics and kinetics for the chemisorbed on-surface CO

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Chinese Chemical Letters 2022年第11期33卷 4936-4942页

作者： Jun Chen Tan Jin Yihuang Jiang Tonghao Shen Mingjun Yang Zhe-Ning Chen Fujian Science&Technology Innovation Laboratory for Optoelectronic Information of China Fuzhou 350108China State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhou 350002China State Key Laboratory of Physical Chemistry of Solid Surfaces Fujian Provincial Key Laboratory of Theoretical and Computational ChemistryXiamen UniversityXiamen 361005China University of Chinese Academy of Sciences Beijing 100049China MOE Key Laboratory of Computational Physical Sciences Department of ChemistryFudan UniversityShanghai 200433China Shenzhen Jingtai Technology Co. Ltd.(XtalPi)Fubao CommunityShenzhen 518045China

Computational tools on top of first principle calculations have played an indispensable role in revealing the molecular details,thermodynamics,and kinetics in catalytic reactions.Here we proposed a highly efficient dynamic strategy for the calculation of thermodynamic and kinetic properties in heterogeneous catalysis on the basis of efficient potential energy surface(PES)and MD simulations.Taking CO adsorbate on Ru(0001)surface as the illustrative model system,we demonstrated the PES-based MD can efficiently generate reliable two-dimensional potential-of-mean-force(PMF)surfaces in a wide range of temperatures,and thus temperature-dependent thermodynamic properties can be obtained in a comprehensive investigation on the whole PMF surface.Moreover,MD offers an effective way to describe the surface kinetics such as adsorbate on-surface movement,which goes beyond the most popular static approach based on free energy barrier and transition state theory(TST).We further revealed that the dynamic strategy significantly improves the predictions of both thermodynamic and kinetic properties as compared to the popular ideal statistic mechanics approaches such as harmonic analysis and TST.It is expected that this accurate yet efficient dynamic strategy can be powerful in understanding mechanisms and reactivity of a catalytic surface system,and further guides the rational design of heterogeneous catalysts.

关键词： dynamic strategy Temperature-dependent thermodynamics Statistical sampling Neural networks potential energy surface Operando simulation

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dynamic strategy based Rapid Prototyping Quotation System

Dynamic Strategy based Rapid Prototyping Quotation System

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2011 3rd IEEE International Conference on Information Management and Engineering(ICIME 2011)

作者： Yuan Yao Kai Zhou Di Wu and Qingxi Hu Rapid Manufacturing Engineering Center Department of Mechanical Automation Shanghai University Shanghai China

Business strategies of Rapid Manufacturing companies vary depending on different locations.Quotation system framework should be able to adapt to the dynamic adjustment of business strategy.This paper introduces quotation system based on dynamic strategy,the business rules are independent of the business logic,the rule table of quotation is stored in the database,through the way of web-based interface,users can easily edit,create and store rule table of quotation,make it adjust to the changing business logic,have the flexibility to customize the business strategy to meet business needs.

关键词： dynamic strategy Network manufacturing Rapid prototyping Instant quotation

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