期刊
CHEMICAL ENGINEERING SCIENCE
卷 188, 期 -, 页码 150-157出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ces.2018.05.010
关键词
Graphene oxide membrane; Time-dependent density functional theory; Transport; Disordering; Non-equilibrium state
资金
- National Natural Science Foundation of China [21776070, 21506051, 91534202]
- Shanghai Pujiang Program [15PJ1401400]
- National Basic Research Program of China [2013CB733501]
- National Natural Science Foundation of China for Innovative Research Groups [51621002]
- 111 Project of China [B08021]
- Open Project of the State Key Laboratory of Chemical Engineering [SKL-Che-15C05]
- project FP7-PEOPLE-IRSES [PIRSES-GA-2013-612230]
We have used a time-dependent density functional theory (TDDFT) to study molecular transport in graphene oxide membranes (GOMs)/graphene membranes (GMs) with offset angle disordering. We have demonstrated that slight disordering of the GOMs/GMs is favorable to molecular transport, and may affect the diffusion selectivity. This phenomenon can be further understood by considering microscopic properties such as the local flux distribution. The maximum of the local flux is located at the edge of the graphene sheet, which could explain previous simulation findings. Additionally, the time-dependent properties have also been examined. A large offset angle in the GOM/GMs seems to be a favorable factor in the initial stage of the transport, but becomes unfavorable when the transport reaches a stable state. (C) 2018 Elsevier Ltd. All rights reserved.
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