First-principle insights into the catalytic role of indium oxide in methanol steam reforming

doi:10.1016/S1872-2067(12)60662-7

Chinese Journal of Catalysis ›› 2013, Vol. 34 ›› Issue (10): 1855-1860.DOI: 10.1016/S1872-2067(12)60662-7

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First-principle insights into the catalytic role of indium oxide in methanol steam reforming

Sen Lin, Xinxin Ye

Research Institute of Photocatalysis, Fujian Provincial Key Laboratory of Photocatalysis, State Key Laboratory Breeding Base, Fuzhou University, Fuzhou 350002, Fujian, China

Received:2013-06-04 Revised:2013-07-10 Online:2013-09-29 Published:2013-09-29
Contact: Sen Lin
Supported by:
This work was supported by the National Natural Science Foundation of China (21203026), the Natural Science Foundation of Fujian Province, China (2012J05022), and the Specialized Research Fund for the Doctoral Program of Higher Education (20123514120001).

Abstract

Abstract:

Using first-principle methods, we have shown that formaldehyde can be selectively converted to CO₂ over In₂O₃(110). The OH generated from the splitting of water was found to assist in the dehydrogenation of formaldehyde to give the corresponding formyl (CHO) species. Rather than direct dehydrogenation, a hydrogen atom from the CHO was then removed by a neighboring OH to produce CO. Finally, in favoring of desorption, the CO seized a lattice O atom to yield CO₂. Our calculation results indicate that In₂O₃ plays an important role in terms of selectivity during the methanol steam reforming reaction without the participation of the PdIn alloy, confirming the experimentally observed selectivity towards CO₂.

Key words: Density functional theory, Methanol steam reforming, Reaction mechanism, Indium oxide

Sen Lin, Xinxin Ye. First-principle insights into the catalytic role of indium oxide in methanol steam reforming[J]. Chinese Journal of Catalysis, 2013, 34(10): 1855-1860.

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First-principle insights into the catalytic role of indium oxide in methanol steam reforming

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