Descriptor Design in the Computational Screening of Ni-Based Catalysts with Balanced Activity and Stability for Dry Reforming of Methane Reaction
2020-03-06
发表期刊ACS CATALYSIS
ISSN2155-5435
卷号10期号:5页码:3074-3083
发表状态已发表
DOI10.1021/acscatal.9b04429
摘要

Dry reforming of methane (DRM) is an important reaction in the actual environmental and energy crisis context. It enables the production of syngas from CO2 and CH4 reforming. While Ni catalyst presents a high activity regarding this process, it often suffers from deactivation. It was found that the Sn-doped Ni catalyst can avoid carbon deposition, but a decrease in DRM reactivity was also observed. In this work, we used density functional theory calculations in combination with microkinetic modeling first to understand how Sn doping affects the resistance to carbon deposition and the surface catalytic activities of Ni. Based on the understandings, we found that an ideal dopant should give rise to a proper adsorption energy of carbon such that (i) the C* formation process, e.g., CH4 dissociation, is rate-controlling to improve the carbon resistance and (ii) relatively low dissociation barriers of CH4 and CO2 can be achieved to maintain a good activity. Therefore, the adsorption energy of carbon and the dissociation barriers of CH4 and CO2 can be utilized as descriptors for the stability and activity of Ni-based catalysts. Subsequently, we screened several metal dopants and found that the descriptors designed are capable of providing a consistent activity and stability trend with experiments reported in the literature. Therefore, our work could provide relevant guidelines to rationally design efficient catalysts for the DRM reaction.

关键词descriptor design computational catalyst screening dry reforming of methane Ni-based catalyst activity stability
收录类别SCI ; SCIE ; EI
语种英语
资助项目Shanghai Young Eastern Scholar Program[QD2016049]
WOS研究方向Chemistry
WOS类目Chemistry, Physical
WOS记录号WOS:000518876300018
出版者AMER CHEMICAL SOC
EI入藏号20201008267300
EI主题词Carbon ; Carbon dioxide ; Catalysis ; Computation theory ; Convergence of numerical methods ; Density functional theory ; Deposition ; Dissociation ; Energy policy ; Methane ; Nickel ; Stability ; Synthesis gas manufacture ; Thermodynamic properties
EI分类号Energy Policy:525.6 ; Nickel:548.1 ; Thermodynamics:641.1 ; Computer Theory, Includes Formal Logic, Automata Theory, Switching Theory, Programming Theory:721.1 ; Chemical Reactions:802.2 ; Chemical Operations:802.3 ; Chemical Products Generally:804 ; Numerical Methods:921.6 ; Probability Theory:922.1
WOS关键词HORIUTI-POLANYI MECHANISM ; INITIO MOLECULAR-DYNAMICS ; DENSITY-FUNCTIONAL THEORY ; TOTAL-ENERGY CALCULATIONS ; WATER-GAS SHIFT ; COKE-OVEN GAS ; CARBON-DIOXIDE ; CO2 HYDROGENATION ; SYNGAS PRODUCTION ; SUPPORTED NI
原始文献类型Article
引用统计
文献类型期刊论文
条目标识符https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/119301
专题物质科学与技术学院_博士生
物质科学与技术学院_PI研究组_杨波组
通讯作者Yang, Bo
作者单位
1.ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
2.Chinese Acad Sci, Shanghai Adv Res Inst, CAS Key Lab Low Carbon Convers Sci & Engn, Shanghai 201210, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
第一作者单位物质科学与技术学院
通讯作者单位物质科学与技术学院
第一作者的第一单位物质科学与技术学院
推荐引用方式
GB/T 7714
Chen, Shuyue,Zaffran, Jeremie,Yang, Bo. Descriptor Design in the Computational Screening of Ni-Based Catalysts with Balanced Activity and Stability for Dry Reforming of Methane Reaction[J]. ACS CATALYSIS,2020,10(5):3074-3083.
APA Chen, Shuyue,Zaffran, Jeremie,&Yang, Bo.(2020).Descriptor Design in the Computational Screening of Ni-Based Catalysts with Balanced Activity and Stability for Dry Reforming of Methane Reaction.ACS CATALYSIS,10(5),3074-3083.
MLA Chen, Shuyue,et al."Descriptor Design in the Computational Screening of Ni-Based Catalysts with Balanced Activity and Stability for Dry Reforming of Methane Reaction".ACS CATALYSIS 10.5(2020):3074-3083.
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