Unraveling surface functionalization of Cr2B2T2 (T = OH, O, Cl, H) MBene by first-principles calculations

doi:10.1016/j.commatsci.2021.110810

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	Unraveling surface functionalization of Cr2B2T2 (T = OH, O, Cl, H) MBene by first-principles calculations
	Hu, Tao 1; Wang, Mengting 1; Wang, Xiaohui 2; Zhou, Yanchun 3; Li, Changming 1,4,5
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2021-11-01
卷号	199 页码:7
关键词	Two-dimensional materials Surface functionalization Stability MBene First-principles calculations
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2021.110810
通讯作者	Hu, Tao(thu@usts.edu.cn) ; Li, Changming(ecmli@swu.edu.cn)
英文摘要	Synthesis of two-dimensional (2D) materials by wet-chemical methods is usually accompanied by surface functionalization, which plays critical roles in stabilizing and functionalizing the targeted materials. These termination reactions can bring thermodynamically stable products and versatile applications, however, leaving experimental characterization of surface structures challenging as well. In this work, newly emerging 2D conductive transition metal borides, Cr2B2 MBene is selected as a prototype to investigate the surface functionalization phenomenon. By first-principles calculation plus efficient structural exploration, we provide an atomistic understanding of the chemical origin and kinetics of surface functionalization occurred in aqueous environment, and screen the surface structure of Cr2B2T2 (T = OH, O, Cl, and H) MBenes. Results clearly unravel the functionalization process of MBenes and the stable surface structures of functionalized MBenes. It is found that both H2O and HCl molecules can split on the bare Cr2B2 in a nearly spontaneous manner, enabling functionalization of Cr2B2T2. Binding energy of termination groups on Cr2B2 quantifies the relative stability of functionalized Cr2B2T2 in the order: Cr2B2O2 > Cr2B2Cl2 > Cr2B2(OH)2 > Cr2B2H2. Furthermore, we demonstrate that both Cr2B2 and functionalized Cr2B2T2 MBenes are electronically conductive 2D materials with zero band gap, which is beneficial for electrochemical applications.
资助项目	National Natural Science Foundation of China[51902218] ; National Natural Science Foundation of China[51972310] ; Natural Science Foundation of Suzhou University of Science and Technology[341930019] ; Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences (CAS)
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000692237900003
资助机构	National Natural Science Foundation of China ; Natural Science Foundation of Suzhou University of Science and Technology ; Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences (CAS)
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/166919]
专题	金属研究所_中国科学院金属研究所
通讯作者	Hu, Tao; Li, Changming
作者单位	1.Suzhou Univ Sci & Technol, Inst Mat Sci & Devices, Sch Mat Sci & Engn, Suzhou 215009, Peoples R China 2.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China 3.Aerosp Res Inst Mat & Proc Technol, Sci & Technol Adv Funct Composite Lab, 1 South Dahongmen Rd, Beijing 100076, Peoples R China 4.Qingdao Univ, Inst Cross Field Sci, Qingdao 200671, Peoples R China 5.Qingdao Univ, Coll Life Sci, Qingdao 200671, Peoples R China
推荐引用方式 GB/T 7714	Hu, Tao,Wang, Mengting,Wang, Xiaohui,et al. Unraveling surface functionalization of Cr2B2T2 (T = OH, O, Cl, H) MBene by first-principles calculations[J]. COMPUTATIONAL MATERIALS SCIENCE,2021,199:7.
APA	Hu, Tao,Wang, Mengting,Wang, Xiaohui,Zhou, Yanchun,&Li, Changming.(2021).Unraveling surface functionalization of Cr2B2T2 (T = OH, O, Cl, H) MBene by first-principles calculations.COMPUTATIONAL MATERIALS SCIENCE,199,7.
MLA	Hu, Tao,et al."Unraveling surface functionalization of Cr2B2T2 (T = OH, O, Cl, H) MBene by first-principles calculations".COMPUTATIONAL MATERIALS SCIENCE 199(2021):7.