A promising controllable CO_(2)capture and separation materials for CO_(2)/CH_(4)/H_(2)under electric field

作     者：Chaozheng He Houyong Yang Ling Fu Chaozheng He;Houyong Yang;Ling Fu

作者机构：Shaanxi Key Laboratory of Optoelectronic Functional Materials and DevicesInstitute of Environment and Energy CatalysisSchool of Materials Science and Chemical EngineeringXi'an Technological UniversityXi'an 710021China College of Resources and Environmental EngineeringTianshui Normal UniversityTianshui 741001China 

出 版 物：《Chinese Chemical Letters》 (中国化学快报（英文版）)

年 卷 期：2023年第34卷第5期

页      面：587-593页

核心收录：

学科分类：083002[工学-环境工程] 0830[工学-环境科学与工程（可授工学、理学、农学学位）] 081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 

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) 

主　　题：CO_(2)capture Electric-field controlled CO_(2)/CH_(4)/H_(2)mixture sequestration Density functional theory Two-dimensional materials 

摘      要：As the greenhouse effect concerns increases,the development of new materials for the efficient capture and separation of CO_(2)gas from gas mixtures has become a matter of *** this study,we performed density functional theory(DFT)calculations to investigate the adsorption and separation behavior of CO_(2)/CH_(4)/H_(2)on the surface of two-dimensional(2D)Al_(2)C materials under positive/negative applied electric *** the absence of an electric field CO_(2)is weakly physisorbed on the Al_(2)C surface,but with the application of an applied electric field,the adsorption state of CO_(2)gradually changes from physical to chemisorption(adsorption energy changes from-0.29 e V to-3.61 e V),while the negative electric field has little effect on the adsorption of CO_(2).We conclude that the C=O bond in adsorbed CO_(2)can be activated under an external electric field(maximum activation of 15%under an external electric field of 0-0.005 a.u.).Only in the presence of an applied electric field of 0.0033 *** temperatures above525 K/675 K can the adsorption/separation reaction of CO_(2)single adsorption and CO_(2)/CH_(4)/H_(2)mixture be *** adsorption/desorption of CO_(2)on Al_(2)C nanosheet in an electric field of 0.003-0.0033 *** all exothermic,which can be easily controlled by switching on/off the electric field without any energy *** capacity of Al_(2)C to capture CO_(2)per unit electric field decreases with increasing CO_(2)concentration,but still has efficient gas separation properties for CO_(2)/CH_(4)/H_(2).Our theoretical results could provide guidance for designing high-capacity and high-selectivity CO_(2)capture materials.