Toward better understanding of the support effect: test cases for CO dissociation on Fe n /TiO 2 (110), n=4,5
KAUST DepartmentChemical Science Program
KAUST Catalysis Center (KCC)
Physical Sciences and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/625137
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AbstractThe Fischer-Tropsch reaction is initiated by direct CO dissociation for Iron catalyst even though a H-assisted mechanism may be easier on other metals. In the gas phase, the CO dissociation is only favorable for Fe-clusters composed by more than 11 atoms. We show here the remarkable effect of the support TiO2(110), making this dissociation exothermic for Fe4 and Fe5 clusters. The main factor for the CO activation is the electron transfer to the reducible support. The role of the TiO2(110) support is to transform the neutral cluster into a positively charged one for which CO dissociation is easier.
CitationJedidi A, Aziz SG, Cavallo L, Minot C (2017) Toward better understanding of the support effect: test cases for CO dissociation on Fe n /TiO 2 (110), n=4,5. Chemical Physics Letters. Available: http://dx.doi.org/10.1016/j.cplett.2017.06.031.
SponsorsThe research reported herein was supported by King Abdulaziz University (KAU). L.C. and A. J. are grateful to the KAUST Supercomputing Laboratory for the resources provided under project k1087.
JournalChemical Physics Letters