导电二维碳化钼MXene材料的制备与理论研究

doi:10.15541/jim20180441

无机材料学报 ›› 2019, Vol. 34 ›› Issue (7): 775-780.DOI: 10.15541/jim20180441

所属专题： MAX相和MXene材料；副主编黄庆研究员专辑

导电二维碳化钼MXene材料的制备与理论研究

刘国权¹,蒋小娟^1,²,周洁²,李友兵²,白小静²,陈科²,黄庆²(),都时禹²()

^1. 河北科技大学理学院, 石家庄 050018
^2. 中国科学院宁波材料技术与工程研究所核能材料工程实验室, 宁波 315201

收稿日期:2018-09-18 修回日期:2018-11-24 出版日期:2019-07-20 网络出版日期:2019-06-26
作者简介:刘国权(1962-), 男, 副教授. E-mail:liuguoquan62@126.com
基金资助:
国家重点研发计划(2016YFB0700100);中国科学院前沿科学重点研究计划(QYZDB-SSW-JSC037);中国科学院王宽诚率先人才计划卢嘉锡国际团队项目(rczx0800);中国科学院创新交叉团队(关键核能技术交叉团队项目)

Synthesis and Theoretical Study of Conductive Mo_1.33CT₂ MXene

LIU Guo-Quan¹,JIANG Xiao-Juan^1,²,ZHOU Jie²,LI You-Bing²,BAI Xiao-Jing²,CHEN Ke²,HUANG Qing²(),DU Shi-Yu²()

^1. School of Sciences, Hebei University of Science and Technology, Shijiazhuang 050018, China
^2. Engineering Laboratory of Nuclear Energy Materials, Ningbo Institute of Industrial Technology, Chinese Academy Sciences, Ningbo 315201, China

Received:2018-09-18 Revised:2018-11-24 Published:2019-07-20 Online:2019-06-26
Supported by:
National Key Research and Development Program of China(2016YFB0700100);Key Research Program of Frontier Sciences, Chinese Academy of Sciences(QYZDB-SSW-JSC037);K. C. Wong Education Foundation(rczx0800);Key Technology of Nuclear Energy, 2014, CAS Interdisciplinary Innovation Team(关键核能技术交叉团队项目)

摘要/Abstract

摘要：

以Mo、Y、Al和C元素粉为原料, 用放电等离子烧结技术(SPS)在1550 ℃合成了新颖的(Mo_2/3Y_1/3)₂AlC MAX相, 并用较温和的化学刻蚀方法剥离得到相应手风琴状形貌的MXene。采用X射线衍射(XRD)、扫描电子显微镜(SEM)、透射电子显微镜(TEM)和能谱分析(EDS)手段对材料的化学组成、微观结构等进行了表征, 确定最终产物为表面带有官能团的Mo_1.33CT₂ MXene。同时利用第一性原理密度泛函理论计算方法研究了新颖(Mo_2/3Y_1/3)₂AlC MAX相以及对应的Mo_1.33CT₂ MXene的电子结构和性能, 计算结果表明两者均呈现出金属特性, 有望应用于储能、生物传感器和电催化等方面。

关键词: MAX, MXene, 第一性原理, 电子性能

Abstract:

In this work, Mo, Y, Al, and C were used as raw materials to synthesize a novel (Mo_2/3Y_1/3)₂AlC MAX phase by spark plasma sintering (SPS) at 1550 ℃, and the corresponding accordion-like MXene was successfully obtained with a milder chemical etching method. The chemical composition and microstructure of the materials were characterized by X-ray diffraction (XRD), scanning electron microscope (SEM), transmission electron microscope (TEM) and energy dispersive spectrometer (DES). The final product was Mo_1.33CT₂ MXene with functional groups on the surface. At the same time, the electronic structure and electronic properties of the novel (Mo_2/3Y_1/3)₂AlC MAX phase and the corresponding Mo_1.33CT₂ MXene were studied by the first-principles density functional theory. The calculated results show that all of them exhibit metallic properties, which are expected to be applied for energy storage, biosensors and electrocatalysis.

Key words: MAX, MXene, first-principles, electronic property

中图分类号:

TQ174

刘国权, 蒋小娟, 周洁, 李友兵, 白小静, 陈科, 黄庆, 都时禹. 导电二维碳化钼MXene材料的制备与理论研究[J]. 无机材料学报, 2019, 34(7): 775-780.

LIU Guo-Quan, JIANG Xiao-Juan, ZHOU Jie, LI You-Bing, BAI Xiao-Jing, CHEN Ke, HUANG Qing, DU Shi-Yu. Synthesis and Theoretical Study of Conductive Mo_1.33CT₂ MXene[J]. Journal of Inorganic Materials, 2019, 34(7): 775-780.

图/表 8

图1 (Mo2/3Y1/3)2AlC的XRD图谱(a)测试结果, (b)模拟计算结果

Fig. 1 Experimental (a) and simulated (b) XRD patterns of (Mo2/3Y1/3)2AlC

图2 (Mo2/3Y1/3)2AlC的晶体结构模型图

Fig. 2 Crystal structure of (Mo2/3Y1/3)2AlC

图3 (Mo2/3Y1/3)2AlC的DOS和PDOS图谱

Fig. 3 DOS and PDOS of (Mo2/3Y1/3)2AlC

图4 (Mo2/3Y1/3)2AlC 在刻蚀前后的XRD图谱, (b)是(a)的低角度放大图谱

Fig. 4 XRD patterns of (Mo2/3Y1/3)2AlC before and after etching with (b) low-angle magnification of (a)

图5 (a) (Mo2/3Y1/3)2AlC和(b) Mo1.33CTx的SEM照片, (c)Mo1.33CTx的TEM照片

Fig. 5 SEM images of (a) (Mo2/3Y1/3)2AlC and (b) Mo1.33CTx, (c) TEM image of Mo1.33CTx

图6 Mo1.33CT2 (T=O/F/OH)的晶体结构

Fig. 6 Crystal structure of Mo1.33CT2 (T=O/F/OH)

图7 Mo1.33CT2的DOS和PDOS图谱

Fig. 7 DOS and PDOS of Mo1.33CT2 (a) T=F; (b) T=O; (c) T=OH

表1 Mo1.33CT2的弹性常数

Table 1 Elastic constant of Mo1.33CT2

Elastic constant/GPa	F	O	OH
C11	135	111	120

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导电二维碳化钼MXene材料的制备与理论研究

Synthesis and Theoretical Study of Conductive Mo_1.33CT₂ MXene

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导电二维碳化钼MXene材料的制备与理论研究

Synthesis and Theoretical Study of Conductive Mo1.33CT2 MXene

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Synthesis and Theoretical Study of Conductive Mo_1.33CT₂ MXene