Transition metal-modified Θ-graphene controls CO2 capture and separation under electric field modulation

IF 5.7 2区材料科学 Q2 CHEMISTRY, PHYSICAL Surfaces and Interfaces Pub Date : 2024-09-05 DOI:10.1016/j.surfin.2024.105058

Han-Bing Li , Zhi-Gang Shao , Cang-Long Wang , Lei Yang

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Abstract

The increasing concentration of CO $_{2}$ gas in the atmosphere causes great pressure to the environment, so it is urgent to find efficient CO $_{2}$ capture materials. In this study, the adsorption behavior of CO $_{2}$ on 3 $d$ transition metal (TM) modified $Θ$ -graphene (TM- $Θ$ ) was studied by first-principles calculation, and the synergistic effect of electric field was considered. The adsorption performance of TM- $Θ$ towards CO $_{2}$ is significantly enhanced. Ti- $Θ$ (−1.63 eV) and V- $Θ$ (−1.76 eV) are the most outstanding, and the adsorption energy is increased to about 10 times of the original $Θ$ -graphene (−0.17 eV). In addition, the reversible adsorption of CO $_{2}$ on Ti- $Θ$ is expected to be achieved by controlling the electric field. More importantly, Ti- $Θ$ exhibits high selectivity in separating CO $_{2}$ from the gas mixtures (CO $_{2}$ /H $_{2}$ /CH $_{4}$ ) under the applied electric field. Ti- $Θ$ has potential applications in recyclable CO $_{2}$ capture materials, and external electric field can facilitate the development of CO $_{2}$ capture, storage and separation technologies.

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过渡金属改性Θ-石墨烯在电场调制下控制二氧化碳捕获和分离

大气中二氧化碳气体浓度的增加对环境造成了巨大压力，因此寻找高效的二氧化碳捕集材料迫在眉睫。本研究通过第一性原理计算研究了二氧化碳在三维过渡金属（TM）修饰的Θ-石墨烯（TM-Θ）上的吸附行为，并考虑了电场的协同效应。TM-Θ 对 CO2 的吸附性能显著增强。其中，Ti-Θ（-1.63 eV）和 V-Θ（-1.76 eV）最为突出，吸附能提高到原来Θ-石墨烯（-0.17 eV）的 10 倍左右。此外，通过控制电场，有望实现二氧化碳在 Ti-Θ 上的可逆吸附。更重要的是，在施加电场的情况下，钛Θ在从混合气体（CO2/H2/CH4）中分离二氧化碳方面表现出很高的选择性。钛Θ有望应用于可回收的二氧化碳捕获材料，而外电场可促进二氧化碳捕获、储存和分离技术的发展。

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来源期刊

Surfaces and Interfaces Chemistry-General Chemistry

CiteScore

8.50

自引率

6.50%

发文量

753

审稿时长

35 days

期刊介绍： The aim of the journal is to provide a respectful outlet for ''sound science'' papers in all research areas on surfaces and interfaces. We define sound science papers as papers that describe new and well-executed research, but that do not necessarily provide brand new insights or are merely a description of research results. Surfaces and Interfaces publishes research papers in all fields of surface science which may not always find the right home on first submission to our Elsevier sister journals (Applied Surface, Surface and Coatings Technology, Thin Solid Films)