| 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 Author | Li, Wu(wu.li@szu.edu.cn) ; Wang, Xiaohui(wang@imr.ac.cn) |
| 2018-08-16 | |
| Source Publication | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| ISSN | 1932-7447 |
| Volume | 122Issue:32Pages:18501-18509 |
| Abstract | 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. |
| Funding Organization | 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 |
| DOI | 10.1021/acs.jpcc.8b04427 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 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 Research Area | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| WOS Subject | Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
| WOS ID | WOS:000442462400034 |
| Publisher | AMER CHEMICAL SOC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/129244 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Li, Wu; Wang, Xiaohui |
| Affiliation | 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 |
| 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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