Abstract Controllable, highly selective, and reversible capture of CO2 by applying an electric field is an effective strategy to reduce greenhouse effect. This study, for the first time, introduced the application of penta-graphene (PG) nanosheet in an electric field as an ideal adsorbent material for CO2 adsorption and separation over H2 and CH4 by using density functional theory. Results showed that the binding strength of CO2 on PG nanosheet could be remarkably enhanced by applying an electric field. The adsorbed CO2 underwent a transition from physisorption to chemisorption in an electric field by increasing from 0.025 to 0.030 a.u.. Moreover, CO2 adsorption/desorption on PG nanosheet could be readily controlled by switching on/off an applied electric field of 0.030–0.040 a.u.. The interactions between H2/CH4 and PG nanosheet were relatively weak and increased slightly as the electric field increased, indicating that CO2 could be effectively separated from their mixtures in continuously variable electric field. This study highlighted the potential of PG nanosheet as a high-performance, controllable CO2 capture, regeneration, and separation material in an electric field.

中文翻译：

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五石墨烯作为一种有前途的电场中可控的 CO2 捕获和分离材料

摘要 通过施加电场可控、高选择性和可逆地捕获 CO2 是减少温室效应的有效策略。本研究首次利用密度泛函理论介绍了五石墨烯 (PG) 纳米片在电场中作为理想吸附材料在 H2 和 CH4 上吸附和分离 CO2 的应用。结果表明，通过施加电场可以显着提高 CO2 在 PG 纳米片上的结合强度。通过从 0.025 增加到 0.030 au，吸附的 CO2 在电场中经历了从物理吸附到化学吸附的转变。此外，通过打开/关闭 0.030-0.040 au 的外加电场，可以很容易地控制 PG 纳米片上的 CO2 吸附/解吸。H2/CH4 与 PG 纳米片之间的相互作用相对较弱，并且随着电场的增加而略有增加，表明在连续可变电场中可以有效地将 CO2 与其混合物分离。该研究突出了 PG 纳米片作为电场中高性能、可控的 CO2 捕获、再生和分离材料的潜力。