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author:

Xiong, Rui (Xiong, Rui.) [1] | Yang, Honglei (Yang, Honglei.) [2] | Peng, Qiong (Peng, Qiong.) [3] | Sa, Baisheng (Sa, Baisheng.) [4] (Scholars:萨百晟) | Wen, Cuilian (Wen, Cuilian.) [5] (Scholars:温翠莲) | Wu, Bo (Wu, Bo.) [6] (Scholars:吴波) | Sun, Zhimei (Sun, Zhimei.) [7]

Indexed by:

CPCI-S EI Scopus SCIE

Abstract:

One typical two-dimensional transition metal dichalcogenide (TMDC) called the TcSe2 monolayer has been predicted to be a potential photocatalyst for water splitting hydrogen production. In this work, we have systematically studied the dynamical stability, optical properties, energy evolution of adsorption, and decomposition of water molecules as well as the hydrogen production process of TcSe2 monolayer based on density functional theory. The admirable stability of TcSe2 monolayer in aqueous environment is proved by the ab initio molecular dynamics simulations. We have demonstrated the energy evolution of the adsorption and decomposition of water molecules on the 2D TcSe2 surface, as well as the hydrogen production process. It is worth noting that the distinguished effective sunlight energy conversion for the TcSe2 monolayer of 6.17% suggests its potential applications for photocatalysis and optoelectronics.

Keyword:

First-principle calculations Transition metal dichalcogenides Two-dimensional materials Visible light photocatalysis Water splitting hydrogen production

Community:

  • [ 1 ] [Xiong, Rui]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350100, Fujian, Peoples R China
  • [ 2 ] [Yang, Honglei]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350100, Fujian, Peoples R China
  • [ 3 ] [Peng, Qiong]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350100, Fujian, Peoples R China
  • [ 4 ] [Sa, Baisheng]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350100, Fujian, Peoples R China
  • [ 5 ] [Wen, Cuilian]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350100, Fujian, Peoples R China
  • [ 6 ] [Wu, Bo]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350100, Fujian, Peoples R China
  • [ 7 ] [Xiong, Rui]Fujian Prov Univ, Fuzhou Univ, Key Lab Ecomat Adv Technol, Fuzhou 350100, Fujian, Peoples R China
  • [ 8 ] [Yang, Honglei]Fujian Prov Univ, Fuzhou Univ, Key Lab Ecomat Adv Technol, Fuzhou 350100, Fujian, Peoples R China
  • [ 9 ] [Peng, Qiong]Fujian Prov Univ, Fuzhou Univ, Key Lab Ecomat Adv Technol, Fuzhou 350100, Fujian, Peoples R China
  • [ 10 ] [Sa, Baisheng]Fujian Prov Univ, Fuzhou Univ, Key Lab Ecomat Adv Technol, Fuzhou 350100, Fujian, Peoples R China
  • [ 11 ] [Wen, Cuilian]Fujian Prov Univ, Fuzhou Univ, Key Lab Ecomat Adv Technol, Fuzhou 350100, Fujian, Peoples R China
  • [ 12 ] [Wu, Bo]Fujian Prov Univ, Fuzhou Univ, Key Lab Ecomat Adv Technol, Fuzhou 350100, Fujian, Peoples R China
  • [ 13 ] [Peng, Qiong]Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China
  • [ 14 ] [Sa, Baisheng]Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China
  • [ 15 ] [Sun, Zhimei]Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China
  • [ 16 ] [Peng, Qiong]Beihang Univ, Ctr Integrated Computat Mat Engn, Int Res Inst Multidisciplinary Sci, Beijing 100191, Peoples R China
  • [ 17 ] [Sa, Baisheng]Beihang Univ, Ctr Integrated Computat Mat Engn, Int Res Inst Multidisciplinary Sci, Beijing 100191, Peoples R China
  • [ 18 ] [Sun, Zhimei]Beihang Univ, Ctr Integrated Computat Mat Engn, Int Res Inst Multidisciplinary Sci, Beijing 100191, Peoples R China

Reprint 's Address:

  • 萨百晟 温翠莲

    [Sa, Baisheng]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350100, Fujian, Peoples R China;;[Wen, Cuilian]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350100, Fujian, Peoples R China;;[Sa, Baisheng]Fujian Prov Univ, Fuzhou Univ, Key Lab Ecomat Adv Technol, Fuzhou 350100, Fujian, Peoples R China;;[Wen, Cuilian]Fujian Prov Univ, Fuzhou Univ, Key Lab Ecomat Adv Technol, Fuzhou 350100, Fujian, Peoples R China;;[Sa, Baisheng]Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China;;[Sa, Baisheng]Beihang Univ, Ctr Integrated Computat Mat Engn, Int Res Inst Multidisciplinary Sci, Beijing 100191, Peoples R China

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Source :

RESEARCH ON CHEMICAL INTERMEDIATES

ISSN: 0922-6168

Year: 2017

Issue: 9

Volume: 43

Page: 5271-5282

1 . 6 7 4

JCR@2017

2 . 8 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

ESI HC Threshold:226

JCR Journal Grade:3

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 15

SCOPUS Cited Count: 15

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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