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Screening Surface Structure of MXenes by High-Throughput Computation and Vibrational Spectroscopic Confirmation
Hu, Tao1,2; Hu, Minmin1,3; Gao, Bo4; Li, Wu5; Wang, Xiaohui1
Corresponding AuthorLi, Wu(wu.li@szu.edu.cn) ; Wang, Xiaohui(wang@imr.ac.cn)
2018-08-16
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
Volume122Issue:32Pages:18501-18509
AbstractFunctionalized MXenes hold promises in a variety of applications in which the dispensable functional groups are mixed. The functionalization is spontaneously realized through competitive adsorption of active species on the MX matrix during the acid etching process of MAX phases. Nevertheless, the knowledge of proportion and distribution of functional groups on MXenes, i.e., surface structures, is still limited. By high-throughput computation screening, ground-state stable structures of four kinds of typical MXenes-Ti2CTx, Ti3C2Tx, Nb2CTx, and Nb4C3Tx = O, F, and OH)-with mixed functional group compositions are figured out for the first time. The multicomponent functional group patterns definitely demonstrate an obvious feature of spatial mixing at a given component. However, the heterogeneous structure has a near linear dependence on the functional group components in terms of free energy. Most functionalized MXenes are dynamically stable except for Nb2CF2 and Nb2C(OH)(2) due to their competing displacive counterparts. Last but not least, Raman spectra of the four kinds of MXenes confirm the predicted stable surface structures of MXenes. This study provides a clear fundamental basis for understanding the surface structures of MXenes.
Funding OrganizationYouth Innovation Promotion Association, Chinese Academy of Sciences (CAS) ; Shenyang National Laboratory for Materials Science, Institute of Metal Research, CAS ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund
DOI10.1021/acs.jpcc.8b04427
Indexed BySCI
Language英语
Funding ProjectYouth Innovation Promotion Association, Chinese Academy of Sciences (CAS)[2011152] ; Shenyang National Laboratory for Materials Science, Institute of Metal Research, CAS[2017RP06] ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund[U1501501]
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000442462400034
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:41[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/129244
Collection中国科学院金属研究所
Corresponding AuthorLi, Wu; Wang, Xiaohui
Affiliation1.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China
2.Suzhou Univ Sci & Technol, Inst Mat Sci & Devices, Suzhou 215009, Peoples R China
3.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China
4.NIMS, Ctr Mat Res Informat Integrat CMI2, 1-1 Namiki, Tsukuba, Ibaraki 3050044, Japan
5.Shenzhen Univ, Inst Adv Study, Shenzhen 518060, Peoples R China
Recommended Citation
GB/T 7714
Hu, Tao,Hu, Minmin,Gao, Bo,et al. Screening Surface Structure of MXenes by High-Throughput Computation and Vibrational Spectroscopic Confirmation[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2018,122(32):18501-18509.
APA Hu, Tao,Hu, Minmin,Gao, Bo,Li, Wu,&Wang, Xiaohui.(2018).Screening Surface Structure of MXenes by High-Throughput Computation and Vibrational Spectroscopic Confirmation.JOURNAL OF PHYSICAL CHEMISTRY C,122(32),18501-18509.
MLA Hu, Tao,et al."Screening Surface Structure of MXenes by High-Throughput Computation and Vibrational Spectroscopic Confirmation".JOURNAL OF PHYSICAL CHEMISTRY C 122.32(2018):18501-18509.
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