期刊
COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷 1130, 期 -, 页码 83-89出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2018.03.015
关键词
Au-graphene SACs; DFT-D3 calculation; Acetylene hydrochlorination; Nitrogen-doped graphene
资金
- National Natural Science Foundation of China (NSFC) [21363020]
- Science and Technology Fund Projects of Shihezi University [2014ZRKXJQ03]
The mechanisms of an Au-embedded graphene (AuG) single-atom catalyst (SAC) and AuG-SACs doped with nitrogen at different locations for acetylene hydrochlorination were investigated through density functional theory (DFT). The density functional dispersion correction was calculated with the DFT-D3 method. We studied the adsorption characteristics of HCl and C2H2 on these SACs and simulated the corresponding reaction mechanism. We also found that adding the heteroatom N to AuG-SACs can reduce the reaction activation energy. Furthermore, we found the optimal location of the N atom of the N-substituted SAC to reduce the activation energy. The results suggest that N-doped AuG-SACs could find potential in catalyzing acetylene hydrochlorination to vinyl chloride and reduce the amount of noble metal used in mercury-free catalysts. (C) 2018 Elsevier B.V. All rights reserved.
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