摘要
In order to reduce the greenhouse effect caused by the rapid increase of CO_(2)concentration in the atmosphere,it is necessary to develop more efficient,controllable,and highly sensitive adsorbing materials.In this study,the adsorption behavior of CO_(2)on BC_(3)nanosheets under an external electric field was explored based on density functional theory(DFT).It was found that CO_(2)experienced a transition from physisorption to chemisorption in the electric field range of 0.0060-0.0065 a.u..In addition,the adsorption/desorption of CO_(2)is reversible and can be precisely controlled by switching on/off at the electric field of 0.0065 a.u..The selective adsorption of CO_(2)/H_(2)/CH_(4)by BC_(3)can also be used to realize gas separation and purification under different electric fields.This study highlighted the potential application of BC_(3)nanosheets as a high-performance,controllable material for CO_(2)capture,regeneration,and separation in an electric field.
基金
funded by the National Natural Science Foundation of China(No.21603109)
the Henan Joint Fund of the National Natural Science Foundation of China(No.U1404216)
the Scientific Research Program Funded by Shaanxi Provincial Education Department(No.20JK0676)。
