熔盐法合成纳米层状Sc2SnC MAX相

doi:10.15541/jim20200529

无机材料学报 ›› 2021, Vol. 36 ›› Issue (7): 773-778.DOI: 10.15541/jim20200529 CSTR: 32189.14.10.15541/jim20200529

所属专题： MXene材料专辑(2020~2021)；【虚拟专辑】层状MAX，MXene及其他二维材料

熔盐法合成纳米层状Sc₂SnC MAX相

李友兵¹^,²(), 秦彦卿¹^,², 陈科¹^,², 陈露¹^,², 张霄¹^,², 丁浩明¹^,², 李勉¹^,², 张一鸣¹^,², 都时禹¹^,², 柴之芳¹^,², 黄庆¹^,²()

1.中国科学院宁波材料技术与工程研究所, 新能源技术研究所
2.中国科学院宁波材料技术与工程研究所, 杭州湾研究院, 宁波 315201

收稿日期:2020-09-09 修回日期:2020-10-22 出版日期:2021-07-20 网络出版日期:2020-11-05
通讯作者: 黄庆, 研究员. E-mail:huangqing@nimte.ac.cn
作者简介:李友兵(1990-), 男, 博士. E-mail:liyoubing@nimte.ac.cn

Molten Salt Synthesis of Nanolaminated Sc₂SnC MAX Phase

LI Youbing¹^,²(), QIN Yanqing¹^,², CHEN Ke¹^,², CHEN Lu¹^,², ZHANG Xiao¹^,², DING Haoming¹^,², LI Mian¹^,², ZHANG Yiming¹^,², DU Shiyu¹^,², CHAI Zhifang¹^,², HUANG Qing¹^,²()

1. Engineering Laboratory of Advanced Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China
2. Qianwan Institute of CNiTECH, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China

Received:2020-09-09 Revised:2020-10-22 Published:2021-07-20 Online:2020-11-05
Contact: HUANG Qing, Professor. E-mail:huangqing@nimte.ac.cn
About author:LI Youbing(1990-), male, PhD. E-mail:liyoubing@nimte.ac.cn
Supported by:
National Natural Science Foundation(21671195);National Natural Science Foundation(51902320);National Natural Science Foundation(51902319);China Postdoctoral Science Foundation(2020M680082);International Partnership Program of Chinese Academy of Sciences(174433KYSB20190019);Leading Innovative and Entrepreneur Team Introduction Program of Zhejiang(2019R01003);Ningbo Top-talent Team Program, Ningbo Municipal Bureau of Science and Technology(2018A610005)

摘要/Abstract

摘要：

MAX相是一类兼具金属和陶瓷特性的三元层状材料, 也是合成二维MXenes的前驱体材料。理论预测稳定的三元层状MAX相材料约有600余种, 目前实验合成的三元层状MAX相材料已有80余种, 但M位主要为前过渡族金属, 而对M为稀土元素的三元MAX相鲜有报道。本研究以Sc、Sn, 和C元素粉为原料, 通过熔盐法合成了M位为稀土元素Sc的全新Sc₂SnC MAX相材料。结合X射线衍射、扫描电子显微镜和X射线能谱等分析手段, 确认Sc₂SnC MAX的相组成和微观结构。并通过密度泛函理论计算了Sc₂SnC MAX相的结构稳定性、晶格参数、力学和电子性质, 理论计算结果表明Sc₂SnC热力学稳定, Sc-3d电子在费米能级上占主导地位, MAX相呈金属性质。

关键词: MAX相, 纳米层状, 钪, 密度泛函理论计算

Abstract:

The MAX phases are a family of ternary layered material with both metal and ceramic properties, and it is also precursor materials for synthesis of two-dimensional MXenes. The theory predicts that there are more than 600 kinds of stable ternary layered MAX phase materials. Now, more than 80 kinds of ternary layered MAX phases that the M-site elements are mainly from early transition metal have been experimental synthesized, but few researches are reported on MAX phases where M is a rare earth element. In this study, Sc, Sn and C powders were used as raw materials to synthesize a novel ternary Sc₂SnC MAX phase via molten salt method. Phase composition and microstructure of Sc₂SnC were confirmed by X-ray diffraction, scanning electron microscope and X-ray energy spectrum analysis. And, structural stability, lattice parameters, mechanical and electronic properties of Sc₂SnC were investigated via density functional theory. The theoretical results show that Sc₂SnC is thermodynamically stable, and the Sc₂SnC is metallic in nature where the contribution from Sc-3d states dominates the electronic conductivity at the Fermi level. This study provides a route to explore more unknown ternary layered rare earth compounds Re_n+₁SnC_n (Re=Sc, Y, La-Nd, n=1) and corresponding rare earth MXenes.

Key words: MAX phases, nanolaminated, scandium, density-functional theory calculation

中图分类号:

TQ174

李友兵, 秦彦卿, 陈科, 陈露, 张霄, 丁浩明, 李勉, 张一鸣, 都时禹, 柴之芳, 黄庆. 熔盐法合成纳米层状Sc₂SnC MAX相[J]. 无机材料学报, 2021, 36(7): 773-778.

LI Youbing, QIN Yanqing, CHEN Ke, CHEN Lu, ZHANG Xiao, DING Haoming, LI Mian, ZHANG Yiming, DU Shiyu, CHAI Zhifang, HUANG Qing. Molten Salt Synthesis of Nanolaminated Sc₂SnC MAX Phase[J]. Journal of Inorganic Materials, 2021, 36(7): 773-778.

图/表 6

Fig. 1 Comparison of XRD patterns between (a) powders synthesized through the reaction between Sc, Sn, and C mixtures, and (b) the simulated one of Sc2SnC

Fig. 2 Comparison between experimental (blue line) and calculated XRD (red line) pattern of Sc2SnC

Table 1 Atomic positions in Sc2SnC determined from the Rietveld refinement

Site	Element	x	y	z	Symmetry	Wyckoff symbol
M	Sc	1/3	2/3	0.5786	3m	4f
A	Sn	1/3	2/3	0.2500	m2	2d
X	C	0	0	0	m	2a

Fig. 3 (a) SEM image and (b) EDS analysis of Sc2SnC, (c) elemental mappings of Sc, Sn and C elements

Fig. 4 (a) Crystal structure , (b) calculated phonon dispersion and (c) band structure of Sc2SnC, and (d) projected density of Sc, Sn, and C atom states in the Sc2SnC

Table 2 Theoretically predicted Lattice parameters (nm), calculated elastic constants, Cij (GPa), bulk modulus, B (GPa), shear modulus, G (GPa), and Young’s modulus, E (GPa), Pugh ratio, G/B, and Poisson ratio, v, of different compounds

Compound	a/nm	c/nm	C₁₁	C₁₂	C₁₃	C₃₃	C₄₄	C₆₆	B	G	E	G/B	v	Ref.
Sc₂SnC	0.3368	1.4653	197	63	47	182	67	53	100	63	157	0.630	0.238	This work
V₂SnC	0.3134	1.2943	336	126	122	304	85	105	190	95	244	0.500	0.286	[35]
Ti₂SnC	0.3136	1.3641	337	86	102	329	169	126	176	138	328	0.784	0.188	[39]
Zr₂SnC	0.3352	1.4681	269	80	107	290	148	94	157	110	368	0.700	0.215	[39]
Hf₂SnC	0.3308	1.4450	330	54	126	292	167	138	173	132	316	0.763	0.195	[39]
Nb₂SnC	0.3244	1.3754	341	106	169	321	183	118	209	126	314	0.603	0.250	[39]

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熔盐法合成纳米层状Sc₂SnC MAX相

Molten Salt Synthesis of Nanolaminated Sc₂SnC MAX Phase

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