First-principle investigation of TcSe2 monolayer as an efficient visible light photocatalyst for water splitting hydrogen production

First-principle investigation of TcSe2 monolayer as an efficient visible light photocatalyst for... 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

First-principle investigation of TcSe2 monolayer as an efficient visible light photocatalyst for water splitting hydrogen production

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Publisher
Springer Netherlands
Copyright
Copyright © 2017 by Springer Science+Business Media B.V.
Subject
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1007/s11164-017-3035-z
Publisher site
See Article on Publisher Site

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.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Jul 18, 2017

References

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