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Adsorption of greenhouse gases (methane and carbon dioxide) on the pure and Pd-adsorbed stanene nanosheets: A theoretical study
Surfaces and Interfaces ( IF 6.2 ) Pub Date : 2021-02-01 , DOI: 10.1016/j.surfin.2020.100878
Yan-Zuo Chang , Jing-Nan Lin , Shi-Dong Li , Haiyan Liu

Abstract We have examined the adsorption of methane (CH4) and carbon dioxide (CO2) molecules on the perfect and Pd-adsorbed stanene nanosheets using the first-principles computations. Since CH4 and CO2 molecules represent weak physisorption on the pure stanene, we have placed the Pd adatom on the hollow site of stanene sheet to enhance the interaction between stanene and methane molecule. The band structure diagram of the Pd-adsorbed stanene clearly reveals the semiconductor property of the system, being beneficial for gas sensing. Our calculations showed that CH4 adsorption on the Pd-adsorbed stanene is stronger than that on the perfect system. The Pd site of the Pd-stanene system strongly seizes the CH4 molecule. The electron accumulation was also observed along the Pd-Sn bonds, which represents the covalent character of the interaction between Pd and Sn atoms. Besides, after the adsorption of CH4 and CO2 molecules on the perfect and Pd-adsorbed stanene sheets, the systems still continue to be semiconductor with a little band gap. Hence, our theoretical results suggested an excellent potential for Pd-adsorbed stanene nanosheets as promising CH4 and CO2 sensing material.

中文翻译:

在纯和 Pd 吸附的锡烯纳米片上吸附温室气体(甲烷和二氧化碳):理论研究

摘要 我们已经使用第一性原理计算研究了甲烷 (CH4) 和二氧化碳 (CO2) 分子在完美和 Pd 吸附的锡烯纳米片上的吸附。由于 CH4 和 CO2 分子对纯 stanene 的物理吸附较弱,我们将 Pd 吸附原子放置在 stanene 片的空心位置以增强 stanene 和甲烷分子之间的相互作用。Pd 吸附的锡烯的能带结构图清楚地揭示了系统的半导体特性,有利于气体传感。我们的计算表明,Pd 吸附的锡烯上的 CH4 吸附比完美系统上的强。Pd-stanene 系统的 Pd 位点强烈抓住 CH4 分子。还观察到沿 Pd-Sn 键的电子积累,它代表了 Pd 和 Sn 原子之间相互作用的共价特性。此外,在完美的吸附了 Pd 的锡烯片上吸附了 CH4 和 CO2 分子后,系统仍然是半导体,带隙很小。因此,我们的理论结果表明,Pd 吸附的锡烯纳米片作为有前途的 CH4 和 CO2 传感材料具有极好的潜力。
更新日期:2021-02-01
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