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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 |
ISSN | 2155-5435 |
卷号 | 10期号:5页码:3074-3083 |
发表状态 | 已发表 |
DOI | 10.1021/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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