Li-doped Copper-based Metal-organic Frameworks for Methanol Adsorption: A computational study

WU Ying; LIU Defei; XI Hongxia

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Li-doped Copper-based Metal-organic Frameworks for Methanol Adsorption: A computational study

WU Ying,LIU Defei,XI Hongxia *

The School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou, Guangdong, P.R.China 510641

*Correspondence author

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Funding: National High Technology Research and Development Program of China（No.2013AA065005）, Specialized Research Fund for the Doctoral Program of Higher Education of China （No.20130172110012）, Guangdong Natural Science Foundation（No.S2011030001366）, National Natural Science Foundation of China（No.20936001, 21176084）

Opened online:10 September 2014

Accepted by: none

Citation: WU Ying,LIU Defei,XI Hongxia.Li-doped Copper-based Metal-organic Frameworks for Methanol Adsorption: A computational study[OL]. [10 September 2014] http://en.paper.edu.cn/en_releasepaper/content/4608463

GCMC simulations combined with density functional theory (DFT) calculations were performed to evaluate the functionality effect of Li-doping on methanol adsorption over copper-based metal-organic frameworks (MOFs). Compared to the original Cu-BTC, Cu-BTC-Li shows higher methanol capacity and more continuous adsorption behavior in the measured pressure range. It can be attributed to the new adsorption sites (Li-sites) created by Li atoms, which turn to be the first preferential adsorption sites instead of Cu-sites. Li-doping also shows varied effects on methanol adsorption at different pressures. The electrostatic interaction between methanol-framework plays predominant role (with contribution over 95%) in the adsorption at low pressures, and Li-doping enhances adsorption by increasing the electrostatic potential of the framework. Whereas the adsorption is governed by dispersive interactions at high pressures, which can be improved by Li-doping through sterically compressing the adsorption space in the cages.?????

Keywords:Adsorption; Li-doping functionalization; Simulation

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