Lanzhou University of Technology Institutional Repository (LUT_IR)
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 |
ISSN | 0009-2614 |
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 |
DOI | 10.1016/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 | |
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). |
条目包含的文件 | 条目无相关文件。 |
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