title: Electric field controlled CO2capture and CO2/N2separation on MoS2monolayers.
abstract: Developing new materials and technologies for efficient CO2capture, particularly for separation of CO2post-combustion, will significantly reduce the CO2concentration and its impacts on the environment. A challenge for CO2capture is to obtain high performance adsorbents with both high selectivity and easy regeneration. Here, CO2capture/regeneration on MoS2monolayers controlled by turning on/off external electric fields is comprehensively investigated through a density functional theory calculation. The calculated results indicate that CO2forms a weak interaction with MoS2monolayers in the absence of an electric field, but strongly interacts with MoS2monolayers when an electric field of 0.004 a.u. is applied. Moreover, the adsorbed CO2can be released from the surface of MoS2without any energy barrier once the electric field is turned off. Compared with the adsorption of CO2, the interactions between N2and MoS2are not affected significantly by the external electric fields, which indicates that MoS2monolayers can be used as a robust absorbent for controllable capture of CO2by applying an electric field, especially to separate CO2from the post-combustion gas mixture where CO2and N2are the main components.
authors.affiliation: Collaborative Innovation Center of Radiation Medicine of Jiangsu Higher Education Institutions, School for Radiological and Interdisciplinary Sciences, Soochow University, Suzhou 215123, P. R. China. sunqiao@suda.edu.cn zhenli@suda.edu.cn.
authors.forename: Qiao
authors.initials: Q
authors.lastname: Sun
authors.forename: Gangqiang
authors.initials: G
authors.lastname: Qin
authors.forename: Yingying
authors.initials: Y
authors.lastname: Ma
authors.forename: Weihua
authors.initials: W
authors.lastname: Wang
authors.forename: Ping
authors.initials: P
authors.lastname: Li
authors.forename: Aijun
authors.initials: A
authors.lastname: Du
authors.forename: Zhen
authors.initials: Z
authors.lastname: Li