期刊
ACS CATALYSIS
卷 8, 期 12, 页码 11716-11721出版社
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.8b03494
关键词
Aerobic alcohol oxidation; density functional theory; basic aqueous environment; catalyst promotion; Au; Pt
资金
- Chinese Science Council
Alcohol oxidation by O-2 to carboxylic acid can be operated in water using noble-metal catalysts, but relies on the undesirable addition of a base such as sodium hydroxide. Using periodic density functional theory (DFT), we built a model including the chemisorption of hydroxide anion at the metal/water interface to rationalize the pivotal role of the added base on the catalytic activity. We demonstrate that the role of the base is to polarize the surface and that a similar promotion could be obtained by tuning the electronic properties of additives, alloy, and support.
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