A quantum-chemical DFT study of CO dissociation on Fe-promoted stepped Rh surfaces
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- 作者：Ivo A.W. Filot ; Farid Fariduddin ; Robin J.P. Broos ; Bart Zijlstra ; Emiel J.M. Hensen ; e.j.m.hensen@tue.nl" class="auth_mail" title="E-mail the corresponding author
- 关键词：Fischer&ndash ; Tropsch ; Rhodium ; Iron ; CO dissociation ; DFT
- 刊名：Catalysis Today
- 出版年：2016
- 出版时间：15 October 2016
- 年：2016
- 卷：275
- 期：Complete
- 页码：111-118
- 全文大小：3101 K
文摘
- ass="listitem" id="list_lis0005">
- ass="label">•
ar0005">Alloying of stepped Rh(211) surface with Fe atoms investigated.
- ass="label">•
ar0010">CO dissociation as crucial step in syngas conversion studied by DFT.
- ass="label">•
ar0015">CO dissociation barrier lowered when Fe replaces Rh atom with CN = 7.
- ass="label">•
ar0020">Electronic structure analyzed by comparing partial density of states.
- ass="label">•
ar0025">Barrier lowered due to increased binding strength of O with the Fe atom in TS.