Screening Surface Structure of MXenes by High-Throughput Computation and Vibrational Spectroscopic Confirmation

doi:10.1021/acs.jpcc.8b04427

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	Screening Surface Structure of MXenes by High-Throughput Computation and Vibrational Spectroscopic Confirmation
	Hu, Tao 1,2; Hu, Minmin 1,3; Gao, Bo 4; Li, Wu 5; Wang, Xiaohui 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2018-08-16
卷号	122 期号:32 页码:18501-18509
ISSN号	1932-7447
DOI	10.1021/acs.jpcc.8b04427
通讯作者	Li, Wu(wu.li@szu.edu.cn) ; Wang, Xiaohui(wang@imr.ac.cn)
英文摘要	Functionalized 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.
资助项目	Youth 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研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000442462400034
资助机构	Youth 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
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/129241]
专题	金属研究所_中国科学院金属研究所
通讯作者	Li, Wu; Wang, Xiaohui
作者单位	1.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
推荐引用方式 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.