Design of novel pentagonal 2D transitional-metal sulphide monolayers for hydrogen evolution reaction

Ao，Kin Long1; Shao，Yangfan1,2; Chan，Iat Neng3; Shi，Xingqiang2; Kawazoe，Yoshiyuki4,5,6; Yang，Ming7; Ng，Kar Wei1; Pan，Hui1,3

2020

10.1016/j.ijhydene.2020.04.092

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY   影响因子和分区

0360-3199

1879-3487

Due to the unique properties and diverse applications, two-dimensional (2D) nanomaterials have been widely investigated in these years. In this work, a group of new pentagonal 2D transitional-metal sulphide monolayers (MS, M = Fe, Mn, and V) are designed based on density-functional-theory (DFT) calculations. We show that all three monolayer structures are thermally, dynamically and mechanically stable. We find that FeS, MnS and VS are metallic, and FeS and MnS are also magnetic, in which the magnetic moments are contributed by the Fe and Mn atoms, respectively. We further find that these MS monolayers show high activities for hydrogen evolution reactions (HER) as the calculated Gibbs free energies are close to zero electron volt (eV), especially for FeS and VS. Our findings broaden the family of noble-metal-free two-dimensional materials, and also help to develop low cost commercial HER catalysts.

2D materials First-principles calculation Hydrogen evolution reaction (HER) Transitional-metal sulphide

SCI ; EI

英语

其他

Science and Technology Development Fund from Macau SAR[FDCT-0102/2019/A2][FDCT0035/2019/AGJ][FDCT-0154/2019/A3] ; University of Macau[MYRG2018 -00003 -IAPME][MYRG2017 -00027] ; Singapore A*STAR 2D PHAROS project[SERC 1527000012] ; AOARD[FA2386-18-1-4050]

Chemistry ; Electrochemistry ; Energy & Fuels

Chemistry, Physical ; Electrochemistry ; Energy & Fuels

WOS:000537646100039

PERGAMON-ELSEVIER SCIENCE LTD

20202008649553

Monolayers ; Magnetic moments ; Design for testability ; Manganese compounds ; Costs ; Hydrogen ; Group theory ; Iron compounds ; Precious metals ; Calculations ; Gibbs free energy ; Density functional theory

Precious Metals:547.1 ; Thermodynamics:641.1 ; Magnetism: Basic Concepts and Phenomena:701.2 ; Chemical Products Generally:804 ; Cost and Value Engineering; Industrial Economics:911 ; Mathematics:921 ; Algebra:921.1 ; Combinatorial Mathematics, Includes Graph Theory, Set Theory:921.4 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4

ENGINEERING

2-s2.0-85084381650

Scopus

1.Joint Key Laboratory of the Ministry of Education,Institute of Applied Physics and Materials Engineering,University,of Macau,Macao
2.Department of Physics,Southern University of Science and Technology,Shenzhen,China
3.Department of Physics and Chemistry,Faculty of Science and Technology,University of Macau,Macao
4.New Industry Creation Hatchery Center,Tohoku University,Sendai,Japan
5.Department of Physics and Nanotechnology,SRM Institute of Science and Technology,Kattankulathur,603203,India
6.School of Physics,Institute of Science,Suranaree University of Technology,111 University Avenue,Nakhon Ratchasima,30000,Thailand
7.Institute of Materials Research and Engineering (IMRE),A∗STAR (Agency for Science,Technology,and Research),Innovis,2 Fusionopolis Way,138634,Singapore

Ao，Kin Long,Shao，Yangfan,Chan，Iat Neng,et al. Design of novel pentagonal 2D transitional-metal sulphide monolayers for hydrogen evolution reaction[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2020,45(32):16201-16209.

Ao，Kin Long.,Shao，Yangfan.,Chan，Iat Neng.,Shi，Xingqiang.,Kawazoe，Yoshiyuki.,...&Pan，Hui.(2020).Design of novel pentagonal 2D transitional-metal sulphide monolayers for hydrogen evolution reaction.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,45(32),16201-16209.

Ao，Kin Long,et al."Design of novel pentagonal 2D transitional-metal sulphide monolayers for hydrogen evolution reaction".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 45.32(2020):16201-16209.