Structures and energies of coadsorbed CO and H2 on Fe5C2(001), Fe5C2(110), and Fe5C2(100)

Dong-Bo Cao; Fu-Qiang Zhang; Yong-Wang Li; Jianguo Wang; Haijun Jiao

doi:10.1021/jp050940b

Structures and energies of coadsorbed CO and H2 on Fe5C2(001), Fe5C2(110), and Fe5C2(100)

J Phys Chem B. 2005 Jun 2;109(21):10922-35. doi: 10.1021/jp050940b.

Authors

Dong-Bo Cao¹, Fu-Qiang Zhang, Yong-Wang Li, Jianguo Wang, Haijun Jiao

Affiliation

¹ State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, People's Republic of China.

PMID: 16852330
DOI: 10.1021/jp050940b

Abstract

Density functional theory calculations have been carried out on the CO/H2 coadsorption on the (001), (110), and (100) surfaces of Fe5C2 for the understanding of the Fischer-Tropsch synthesis (FTS) mechanism. The stable surface species changes with the variation of the H2 and CO coverage. Along with dissociated hydrogen and adsorbed CO in 2-, 3-, and 4-fold configurations, methylidyne (C(s)H) (C(s), surface carbon), ketenylidene (C(s)CO), ketenyl (C(s)HCO), ketene (C(s)H2CO), and carbon suboxide (C(s)C2O2) are computed as thermodynamically stable surface species on Fe5C2(001) and Fe5C2(110) containing both surface iron and carbon atoms. These surface carbon species can be considered as the preliminary stages for FTS. On Fe5C2(100) with only iron atoms on the surface layer, the stable surface species is dissociated hydrogen and CO with top and 2-fold configurations. The bonding nature of these adsorbed carbon species has been analyzed.