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Computational mining of photocatalysts for water splitting hydrogen production: two dimensional InSe-family monolayers

Abstract

The strongly suppressed recombination of the electron-hole pairs feature, unexpected high carrier mobility nature and anomalous optical response were found in the atomically thin indium selenide (InSe) photocatalyst. In this work, we unraveled the photocatalytic potential over two-dimensional (2D) InSe-family group-III monochalcogenides MX (M = Ga, In and X = S, Se, Te) monolayers as the water splitting hydrogen production photocatalysts on the basis of density functional theory. Our results not only highlight the high electron mobility and small exciton binding energy of 2D InSe, but also demonstrate the energy evolution of the adsorption and decomposition of water molecules as well as the hydrogen production process on the 2D InSe surface. The admirable stability of MX monolayers is confirmed by lattice dynamical calculations as well as the ab initio molecular dynamics simulations in vacuum and aqueous environments. Among the MX monolayers, distinguished optical absorption performance spotlights the effective sun-light energy conversion as large as 1.20%, 6.40%, and 3.22% for the InSe, InTe and GaTe monolayers, respectively.

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Publication details

The article was received on 16 Jan 2017, accepted on 13 May 2017 and first published on 15 May 2017


Article type: Paper
DOI: 10.1039/C7CY00090A
Citation: Catal. Sci. Technol., 2017, Accepted Manuscript
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    Computational mining of photocatalysts for water splitting hydrogen production: two dimensional InSe-family monolayers

    Q. Peng, R. Xiong, B. Sa, J. Zhou, C. Wen, B. Wu, M. Anpo and Z. Sun, Catal. Sci. Technol., 2017, Accepted Manuscript , DOI: 10.1039/C7CY00090A

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