利用第一性原理研究氧化铟在甲醇水蒸气重整反应中的催化作用.pdfVIP

Chinese Journal of Catalysis 34 (2013) 1855–1860 催化学报 2013年 第34卷 第10期 |   a v a i l a b l e  a t  w w w . s c i e n c e d i r e c t . c o m   j o u r n a l  h o m e p a g e :  w w w . e l s e v i e r . c o m / l o c a t e / c h n j c   Article  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   A R T I C L E I N F O A B S T R A C T Article history: Using first‐principle methods, we have shown that formaldehyde can be selectively converted to Received 4 June 2013 CO over In O (110). The OH generated from the splitting of water was found to assist in the dehy‐ 2 2 3 Accepted 10 July 2013 drogenation of formaldehyde to give the corresponding formyl (CHO) species. Rather than direct Published 20 October 2013 dehydrogenation, a hydrogen atom from the CHO was then removed by a neighboring OH to pro‐ duce CO. Finally, in favoring of desorptio