Adsorption properties of formaldehyde on beta(12)-borophene surfaces: A first-principles study
Liu, Xiaocong1; Chen, Yuhong1,2; Zhang, Meiling1; Zhang, Cairong1,2
2020-01
发表期刊CHEMICAL PHYSICS LETTERS
ISSN0009-2614
卷号739
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.

关键词beta(12)-borophene Li-decorated Adsorption HCHO First-principles study
DOI10.1016/j.cplett.2019.137035
收录类别SCI ; EI
语种英语
资助项目National Natural Science Foundation of China[51562022] ; Basic Scientific Research Foundation for Gansu Universities of China[05-0342]
WOS研究方向Chemistry ; Physics
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000507233300003
出版者ELSEVIER
EI入藏号20195107870954
引用统计
被引频次:9[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符https://ir.lut.edu.cn/handle/2XXMBERH/76634
专题省部共建有色金属先进加工与再利用国家重点实验室
理学院
通讯作者Chen, Yuhong
作者单位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
第一作者单位理学院
通讯作者单位理学院;  省部共建有色金属先进加工与再利用国家重点实验室
第一作者的第一单位理学院
推荐引用方式
GB/T 7714
Liu, Xiaocong,Chen, Yuhong,Zhang, Meiling,et al. Adsorption properties of formaldehyde on beta(12)-borophene surfaces: A first-principles study[J]. CHEMICAL PHYSICS LETTERS,2020,739.
APA Liu, Xiaocong,Chen, Yuhong,Zhang, Meiling,&Zhang, Cairong.(2020).Adsorption properties of formaldehyde on beta(12)-borophene surfaces: A first-principles study.CHEMICAL PHYSICS LETTERS,739.
MLA Liu, Xiaocong,et al."Adsorption properties of formaldehyde on beta(12)-borophene surfaces: A first-principles study".CHEMICAL PHYSICS LETTERS 739(2020).
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