The synergistic effects of Cu clusters and In2O3 on ethanol synthesis from acetic acid hydrogenation.
作者： Yifei Chen , Ziwei Zhai , Jiatao Liu , Jia Zhang , Zhongfeng Geng
DOI: 10.1039/C9CP04766B
关键词:
摘要: The development of high efficiency catalysts for acetic acid hydrogenation to ethanol could ameliorate the petroleum crisis and overproduction. Cu In2O3 both show catalytic activity hydrogenation. However, monometallic are less active in dissociative adsorption through C–O bond breaking, while H2 dissociation ability is weak. In this work, Cu4/In2O3 designed enhance H2. detailed mechanism on explored using periodic density functional theory (DFT). results that enhanced by cluster, H atom spillover from favorable Cu4/In2O3(110) surface. Additionally, a synergistic effect exists between cluster surface: adsorbs dissociated atoms react with activated oxygen vacancy. Finally, compared Cu2In(100) surface, surface possesses higher owing reduced energy barriers intermediates (CH3COO*, CH3CHO*, CH3CH2O*). catalyst proposed work can provide promising guidance related design.
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