Two-dimensional titanium carbonitrides and their hydroxylated derivatives: Structural, electronic propertis and stability of MXenes Ti3C2-xNx(OH)2 from DFTB calculations

被引：168

作者：

Enyashin, A. N. ^{[1
]}

Ivanovskii, A. L. ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Solid State Chem, Ural Branch, Ekaterinburg 620990, Russia

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2013年 / 207卷

关键词：

Nano-sized 2D-like titanium carbonitrides; Hydroxylated derivatives; Stability; Structural; Electronic properties; DFTB calculations; TRANSITION-METAL CARBIDES; M(N+1)AX(N) PHASES; N=1; NANOCARBIDES; ADSORPTION; TIN+1CN; TI3C2; ANODE;

D O I：

10.1016/j.jssc.2013.09.010

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The structural, electronic properties and stability of the new MXene compounds-two-dimensional pristine carbonitrides Ti3C2-xNx, and their hydroxylated derivatives Ti3C2-xNx(OH)(2) are studied by means of DFTB calculations. The genesis of the properties is discussed in the sequence: binary MXenes Ti3C2 (Ti3N2)-> hydroxylated forms Ti3C2(OH)(2) (Ti3N2(OH)(2))-> pristine MXene Ti3C2-xNx hydroxylated Ti3C2-xNx(OH)(2). All examined materials are metallic-like. The most favorable type of OH-covering is presented by the occupation of the hollow sites between three neighboring carbon (nitrogen) atoms. Two-dimensional MXene carbonitrides with random distribution of C and N atoms are found to be thermodynamically more favorable. (C) 2013 Elsevier Inc. All rights reserved.

引用

页码：42 / 48

页数：7

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