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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
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume739
AbstractBased 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.
Keywordbeta(12)-borophene Li-decorated Adsorption HCHO First-principles study
DOI10.1016/j.cplett.2019.137035
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Foundation of China[51562022] ; Basic Scientific Research Foundation for Gansu Universities of China[05-0342]
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000507233300003
PublisherELSEVIER
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.lut.edu.cn/handle/2XXMBERH/76634
Collection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
Corresponding AuthorChen, Yuhong
Affiliation1.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
First Author AffilicationColl Sci
Corresponding Author AffilicationColl Sci;  State Key Laboratory Of Gansu Advanced Non-Ferrous Metal Materials
First Signature AffilicationColl Sci
Recommended Citation
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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