期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 40, 期 1, 页码 222-228出版社
WILEY
DOI: 10.1002/jcc.25375
关键词
polymer-stabilized Au catalyst; DFT; T-REMD; aerobic oxidation of alcohols
资金
- Elements Strategy Initiative for Catalysts and Batteries (ESICB) of the Ministry of Education, Culture, Sports, Science and Technology, Japan (MEXT) [17K05752]
- Grants-in-Aid for Scientific Research [17K05752] Funding Source: KAKEN
Au nanoclusters (Au NCs) stabilized by poly(N-vinyl-2-pyrrolidone) and poly(allylamine), abbreviated to Au:PVP and Au:PAA, catalyze the aerobic oxidation of p-hydroxybenzyl alcohols, but the catalytic activity of Au:PVP is much higher than that of Au:PAA. To elucidate the correlations between the catalytic activities and coordination structures of the stabilizing polymer, the substrate accessibility on Au NCs was estimated by density functional theory (DFT) and molecular dynamics (MD) calculations. For MD simulations, we applied a systematic method to optimize the temperature parameters in temperature replica exchange molecular dynamics (T-REMD), and the coordination structures were comprehensively classified by multivariate analysis. The results show that the number of open active sites on the Au NCs is a good index for predicting the catalytic activities. (C) 2018 Wiley Periodicals, Inc.
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