Pentagonal transition-metal (group X) chalcogenide monolayers: Intrinsic semiconductors for photocatalysis

Qu，Yuanju1; Kwok，Chi Tat2; Shao，Yangfan3; Shi，Xingqiang4; Kawazoe，Yoshiyuki5,6,7; Pan，Hui1,8

2021

10.1016/j.ijhydene.2020.12.085

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY   影响因子和分区

0360-3199

1879-3487

Two-dimensional (2D) materials attract enormous attention and show promising applications in many fields of science and technologies (nanodevices, energy storage/harvest and catalytic processes, etc.). Pentagonal compounds emerge as a new family in 2D materials along with classic trigonal transition metal dichalcogenides and MXenes, which have been intensively investigated to date. Encouraged by the successful synthesis of pentagonal PdSe using CVD method, we explore nine pentagonal monolayers, MX (M = Ni, Pd & Pt, and X = S, Se & Te), based on the first-principles calculations. We find that all MX are dynamically and thermodynamically stable, and intrinsic semiconductors. Our results show that PdTe exhibits excellent potential application in solar water splitting due to optimal band gap and suitable band-edge positions matching with both the water reduction and oxidation potentials (0 and 1.23 V vs. NHE). We further find that the majority of MX monolayers (except NiTe) are applicable in photocatalytic oxygen production. Our findings are expected to shed light on the possible synthesis of pentagonal MX and their application in photocatalytic water splitting.

2D pentagonal metal-chalcogenides First-principles calculation Photocatalysis Water splitting

SCI ; EI

英语

其他

Science and Technology Development Fund from Macau SAR["FDCT-0102/2019/A2","FDCT-0035/2019/AGJ","FDCT-0154/2019/A3","FDCT-0081/2019/AMJ"] ; University of Macau["MYRG2017-00027-FST","MYRG2018-00003-IAPME"]

Chemistry ; Electrochemistry ; Energy & Fuels

Chemistry, Physical ; Electrochemistry ; Energy & Fuels

WOS:000631960200011

PERGAMON-ELSEVIER SCIENCE LTD

20210109726047

Calculations ; Energy gap ; Energy storage ; Nickel compounds ; Palladium compounds ; Selenium compounds ; Semiconducting tellurium compounds ; Transition metals

Energy Storage:525.7 ; Metallurgy and Metallography:531 ; Compound Semiconducting Materials:712.1.2 ; Mathematics:921

ENGINEERING

2-s2.0-85098635361

Scopus

1.Joint Key Laboratory of the Ministry of Education,Institute of Applied Physics and Materials Engineering,University of Macau,Macao SAR,999078,China
2.Department of Electromechanical Engineering,Faculty of Science and Technology,University of Macau,Macao SAR,999078,China
3.Department of Physics,Guangdong Provincial Key Laboratory for Computational Science and Material Design,Southern University of Science and Technology,Shenzhen,518055,China
4.College of Physics Science and Technology,Hebei University,Baoding,071002,China
5.New Industry Creation Hatchery Center,Tohoku University,Sendai,Japan
6.Department of Physics and Nanotechnology,SRM Institute of Science and Technology,Kattankulathur,603203,India
7.School of Physics,Institute of Science,Suranaree University of Technology,111 University Avenue,Nakhon Ratchasima,30000,Thailand
8.Department of Physics and Chemistry,Faculty of Science and Technology,University of Macau,999078,China

Qu，Yuanju,Kwok，Chi Tat,Shao，Yangfan,et al. Pentagonal transition-metal (group X) chalcogenide monolayers: Intrinsic semiconductors for photocatalysis[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2021,46(14):9371-9379.

Qu，Yuanju,Kwok，Chi Tat,Shao，Yangfan,Shi，Xingqiang,Kawazoe，Yoshiyuki,&Pan，Hui.(2021).Pentagonal transition-metal (group X) chalcogenide monolayers: Intrinsic semiconductors for photocatalysis.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,46(14),9371-9379.

Qu，Yuanju,et al."Pentagonal transition-metal (group X) chalcogenide monolayers: Intrinsic semiconductors for photocatalysis".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 46.14(2021):9371-9379.