期刊
JOURNAL OF MOLECULAR MODELING
卷 21, 期 12, 页码 -出版社
SPRINGER
DOI: 10.1007/s00894-015-2864-1
关键词
Activation; Adsorption; Carbon dioxide; Activated carbon; DFT; GCMC; MD; CI-NEB; XANES
类别
资金
- Vietnam Ministry of Education and Training [B2013-17-38]
The activation of carbon dioxide (CO2) by catalytic systems comprising a transition metal (Co, Cu, Ni) on an activated carbon (AC) support was investigated using a combination of different theoretical calculation methods: Monte Carlo simulation, DFT and DFT-D, molecular dynamics (MD), and a climbing image nudged elastic band (CI-NEB) method. The results obtained indicate that CO2 is easily adsorbed by AC or MAC (M: Cu, Co, Ni). The results also showed that the process of adsorbing CO2 does not involve a transition state, and that NiAC and CoAC are the most effective of the MAC catalysts at adsorbing CO2. Adsorption on NiAC led to the strongest activation of the C-O bond, while adsorption on CuAC led to the weakest activation.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据