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Chemical Origin of Termination-Functionalized MXenes: Ti3C2T2 as a Case Study
Hu, Tao; Li, Zhaojin; Hu, Minmin; Wang, Jiemin; Hu, Qingmiao; Li, Qingzhong; Wang, Xiaohui; Wang, XH (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China.
2017-09-07
Source PublicationAMER CHEMICAL SOC
ISSN1932-7447
Volume121Issue:35Pages:19254-19261
AbstractMXenes represent a burgeoning family of two-dimensional (2D) functional materials with a variety of applications that highly rely on termination mediated surface functionalization, but the understanding of termination is limited. Here, we take Ti3C2T2 (T = O, F, OH, and H) as an example of MXenes, to demonstrate how termination stabilizes the Ti3C2 monolayer matrix by saturating the nonbonding valence electrons of the surface Ti atom by the low-energy orbitals of the termination. This is achieved by orbitally resolved density of states analysis by simply yet efficiently manipulating the internal coordination of the octahedral crystal field to match exactly the Cartesian coordination. Highly degenerate 3d orbitals of surface Ti split in such a way that it exhibits pseudogaps whose widths predict a stability order Ti3C2O2 > Ti3C2F2 > Ti3C2(OH)(2) > Ti3C2H2 > Ti3C2, consistent with Bader charge analysis, thermodynamic calculations, and experimental results. This new criterion could have implications in the general context of ubiquitous termination phenomena of MXenes and other relevant termination-functionalized 2D materials.; MXenes represent a burgeoning family of two-dimensional (2D) functional materials with a variety of applications that highly rely on termination mediated surface functionalization, but the understanding of termination is limited. Here, we take Ti3C2T2 (T = O, F, OH, and H) as an example of MXenes, to demonstrate how termination stabilizes the Ti3C2 monolayer matrix by saturating the nonbonding valence electrons of the surface Ti atom by the low-energy orbitals of the termination. This is achieved by orbitally resolved density of states analysis by simply yet efficiently manipulating the internal coordination of the octahedral crystal field to match exactly the Cartesian coordination. Highly degenerate 3d orbitals of surface Ti split in such a way that it exhibits pseudogaps whose widths predict a stability order Ti3C2O2 > Ti3C2F2 > Ti3C2(OH)(2) > Ti3C2H2 > Ti3C2, consistent with Bader charge analysis, thermodynamic calculations, and experimental results. This new criterion could have implications in the general context of ubiquitous termination phenomena of MXenes and other relevant termination-functionalized 2D materials.
description.department[hu, tao ; li, zhaojin ; hu, minmin ; wang, jiemin ; hu, qingmiao ; wang, xiaohui] chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, liaoning, peoples r china ; [hu, tao ; li, zhaojin] univ chinese acad sci, beijing 100049, peoples r china ; [hu, minmin] univ sci & technol china, sch mat sci & engn, hefei 230026, anhui, peoples r china ; [li, qingzhong] yantai univ, sch chem & chem engn, lab theoret & computat chem, yantai 264005, peoples r china
Subject AreaChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
Funding OrganizationYouth 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
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/79103
Collection中国科学院金属研究所
Corresponding AuthorWang, XH (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China.
Recommended Citation
GB/T 7714
Hu, Tao,Li, Zhaojin,Hu, Minmin,et al. Chemical Origin of Termination-Functionalized MXenes: Ti3C2T2 as a Case Study[J]. AMER CHEMICAL SOC,2017,121(35):19254-19261.
APA Hu, Tao.,Li, Zhaojin.,Hu, Minmin.,Wang, Jiemin.,Hu, Qingmiao.,...&Wang, XH .(2017).Chemical Origin of Termination-Functionalized MXenes: Ti3C2T2 as a Case Study.AMER CHEMICAL SOC,121(35),19254-19261.
MLA Hu, Tao,et al."Chemical Origin of Termination-Functionalized MXenes: Ti3C2T2 as a Case Study".AMER CHEMICAL SOC 121.35(2017):19254-19261.
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