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Unraveling surface functionalization of Cr2B2T2 (T = OH, O, Cl, H) MBene by first-principles calculations
Hu, Tao1; Wang, Mengting1; Wang, Xiaohui2; Zhou, Yanchun3; Li, Changming1,4,5
Corresponding AuthorHu, Tao(thu@usts.edu.cn) ; Li, Changming(ecmli@swu.edu.cn)
2021-11-01
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume199Pages:7
AbstractSynthesis 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.
KeywordTwo-dimensional materials Surface functionalization Stability MBene First-principles calculations
Funding OrganizationNational 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)
DOI10.1016/j.commatsci.2021.110810
Indexed BySCI
Language英语
Funding ProjectNational 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 Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000692237900003
PublisherELSEVIER
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/166920
Collection中国科学院金属研究所
Corresponding AuthorHu, Tao; Li, Changming
Affiliation1.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
Recommended Citation
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.
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