Electronic, magnetic, catalytic, and electrochemical properties of two-dimensional Janus transition metal chalcogenides

Chen, Wenzhou1; Qu, Yuanju2; Yao, Lingmin3; Hou, Xianhua4; Shi, Xingqiang5; Pan, Hui1

2018-05-07

10.1039/c8ta01202d

Journal of Materials Chemistry A   影响因子和分区

2050-7488

2050-7496

Two dimensional (2D) nanomaterials have received increasing interest because of their unique properties for versatile applications. In this work, we present a first-principles study on a new family of 2D nanostructures, Janus transition metal chalcogenide MSX (M = Ti or V; and X = C, N, Si, or P) monolayers, for their multifunctional applications. In this work, we show that the Janus MSXs possess diverse electronic and magnetic properties, and can be semiconducting or metallic, and nonmagnetic or magnetic, depending on their composition. We find that a TiSC monolayer with a 1H phase (TiSC1H) is suitable as a cathode for Li ion batteries and anode materials for Na and Mg ion batteries due to its high open circuit voltage (OCV) (2.121 eV) for Li, and low OCVs upon Na (0.676 eV) and Mg (1.044 eV) intercalation, respectively. Importantly, TiSC-1H shows fast charge/discharge rates, good cycling stability, and high storage density as electrode materials for rechargeable batteries because of low ion diffusion barriers, small volume expansion and high specific capacity. We further show that TiSP-1H has the best performance in the hydrogen evolution reaction due to both its catalytic activities on the surfaces and relatively low overpotentials upon hydrogenation. Our study demonstrates that the 2D Janus MSXs may find multifunctional applications in nanodevices, spintronics, catalysis, and electrochemical energy storage.

SCI ; EI

英语

通讯

special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund[U1501501]

Chemistry ; Energy & Fuels ; Materials Science

Chemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary

WOS:000431621700078

ROYAL SOC CHEMISTRY

20181905152933

Anodes ; Catalyst activity ; Cathodes ; Chalcogenides ; Charging (batteries) ; Ions ; Lithium compounds ; Lithium-ion batteries ; Magnesium ; Magnetism ; Monolayers ; Nanostructured materials ; Open circuit voltage ; Sodium ; Titanium compounds ; Transition metals

Metallurgy and Metallography:531 ; Alkali Metals:549.1 ; Alkaline Earth Metals:549.2 ; Magnetism: Basic Concepts and Phenomena:701.2 ; Secondary Batteries:702.1.2 ; Electron Tubes:714.1 ; Nanotechnology:761 ; Chemical Agents and Basic Industrial Chemicals:803 ; Chemical Products Generally:804 ; Inorganic Compounds:804.2

Web of Science

1.Univ Macau, Inst Appl Phys & Mat Engn, Macau, Peoples R China
2.Jiangxi Normal Univ, Coll Phys & Commun Elect, Nanchang 330022, Jiangxi, Peoples R China
3.Guangzhou Univ, Sch Phys & Elect Engn, Guangzhou 510006, Guangdong, Peoples R China
4.South China Normal Univ, Sch Phys & Telecommun Engn, Guangzhou 510006, Guangdong, Peoples R China
5.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China

Chen, Wenzhou,Qu, Yuanju,Yao, Lingmin,et al. Electronic, magnetic, catalytic, and electrochemical properties of two-dimensional Janus transition metal chalcogenides[J]. Journal of Materials Chemistry A,2018,6(17):8021-8029.

Chen, Wenzhou,Qu, Yuanju,Yao, Lingmin,Hou, Xianhua,Shi, Xingqiang,&Pan, Hui.(2018).Electronic, magnetic, catalytic, and electrochemical properties of two-dimensional Janus transition metal chalcogenides.Journal of Materials Chemistry A,6(17),8021-8029.

Chen, Wenzhou,et al."Electronic, magnetic, catalytic, and electrochemical properties of two-dimensional Janus transition metal chalcogenides".Journal of Materials Chemistry A 6.17(2018):8021-8029.