Adsorption properties of formaldehyde on β12-borophene surfaces: A first-principles study

被引：10
|
作者：
Liu, Xiaocong [1 ]
Chen, Yuhong [1 ,2 ]
Zhang, Meiling [1 ]
Zhang, Cairong [1 ,2 ]
机构：
[1] Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Peoples R China
[2] Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2020年 / 739卷
基金：
中国国家自然科学基金;
关键词：
beta(12)-borophene; Li-decorated; Adsorption; HCHO; First-principles study; ELECTRONIC-PROPERTIES; DOPED GRAPHENE; DFT; BOROPHENE; SILICENE; 3D; TI;
D O I：
10.1016/j.cplett.2019.137035
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Based on first-principles density functional theory calculations, we study the adsorption properties of formaldehyde on the surface of beta(12)-borophene and Li-beta(12)-borophene. The adsorption energy of the most stable structure of beta(12)-borophene is only -0.313 eV. The adsorption energy of the most stable structure of Li-beta(12)-borophene is -0.983 eV, it is found that the system can adsorb up to 5 formaldehyde on one side, and the average adsorption energy is -0.634 similar to -0.983 eV. The double-sided Li modification of the system can adsorb up to 10 formaldehyde, the formaldehyde storage capacity up to 56.61 wt%, and the average adsorption energy is -0.673 similar to -0.985 eV.
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页数：6
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