Adjustable photocatalytic ability of monolayer g-C3N4 utilizing single–metal atom : density functional theory

Single–atom catalysis is an effective method to improve the catalytic efficiency. With the aid of density functional theory calculations, we investigated the thermodynamic performances during water splitting besides the structural and electronic performances of monolayer g–C 3 N 4 embedded with sing...

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Main Authors: Li, Huanhuan, Wu, Yong, Li, Lei, Gong, Yinyan, Niu, Lengyuan, Liu, Xinjuan, Wang, Tao, Sun, Changqing, Li, Can
Other Authors: School of Electrical and Electronic Engineering
Format: Article
Language:English
Published: 2020
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Online Access:https://hdl.handle.net/10356/142166
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-1421662020-06-16T09:03:14Z Adjustable photocatalytic ability of monolayer g-C3N4 utilizing single–metal atom : density functional theory Li, Huanhuan Wu, Yong Li, Lei Gong, Yinyan Niu, Lengyuan Liu, Xinjuan Wang, Tao Sun, Changqing Li, Can School of Electrical and Electronic Engineering Engineering::Electrical and electronic engineering Single–atom Catalysis Graphitic Carbon Nitride Single–atom catalysis is an effective method to improve the catalytic efficiency. With the aid of density functional theory calculations, we investigated the thermodynamic performances during water splitting besides the structural and electronic performances of monolayer g–C 3 N 4 embedded with single Ni, Pd, Pt, Cu, Ag or Au atom. Based on the detailed analysis of the electronic redistributions and chemical bond relaxations, the ratio of ionic and covalent bonding parts of chemical bonds were adjusted by the single atoms, it changed the adsorption energy of intermediates, the free energy changes during reaction and then the overpotentials of oxidation evolution reaction (OER) and hydrogen evolution reaction (HER). Interestingly, the overpotentials of OER and HER reduce as the percentage of covalent bonding parts is close to a certain value, which are conductive to improve the OER and HER efficiency. In addition, the differences of redox potentials between catalysts and water oxidation/H + reduction are larger than the corresponding overpotentials of OER and HER on Pd 1 / and Pt 1 /g–C 3 N 4 , thus the OER and HER can happen on them. 2020-06-16T09:03:14Z 2020-06-16T09:03:14Z 2018 Journal Article Li, H., Wu, Y., Li, L., Gong, Y., Niu, L., Liu, X., . . . Li, C. (2018). Adjustable photocatalytic ability of monolayer g-C3N4 utilizing single–metal atom : density functional theory. Applied Surface Science, 457, 735-744. doi:10.1016/j.apsusc.2018.06.298 0169-4332 https://hdl.handle.net/10356/142166 10.1016/j.apsusc.2018.06.298 2-s2.0-85049480466 457 735 744 en Applied Surface Science © 2018 Elsevier B.V. All rights reserved.
institution Nanyang Technological University
building NTU Library
country Singapore
collection DR-NTU
language English
topic Engineering::Electrical and electronic engineering
Single–atom Catalysis
Graphitic Carbon Nitride
spellingShingle Engineering::Electrical and electronic engineering
Single–atom Catalysis
Graphitic Carbon Nitride
Li, Huanhuan
Wu, Yong
Li, Lei
Gong, Yinyan
Niu, Lengyuan
Liu, Xinjuan
Wang, Tao
Sun, Changqing
Li, Can
Adjustable photocatalytic ability of monolayer g-C3N4 utilizing single–metal atom : density functional theory
description Single–atom catalysis is an effective method to improve the catalytic efficiency. With the aid of density functional theory calculations, we investigated the thermodynamic performances during water splitting besides the structural and electronic performances of monolayer g–C 3 N 4 embedded with single Ni, Pd, Pt, Cu, Ag or Au atom. Based on the detailed analysis of the electronic redistributions and chemical bond relaxations, the ratio of ionic and covalent bonding parts of chemical bonds were adjusted by the single atoms, it changed the adsorption energy of intermediates, the free energy changes during reaction and then the overpotentials of oxidation evolution reaction (OER) and hydrogen evolution reaction (HER). Interestingly, the overpotentials of OER and HER reduce as the percentage of covalent bonding parts is close to a certain value, which are conductive to improve the OER and HER efficiency. In addition, the differences of redox potentials between catalysts and water oxidation/H + reduction are larger than the corresponding overpotentials of OER and HER on Pd 1 / and Pt 1 /g–C 3 N 4 , thus the OER and HER can happen on them.
author2 School of Electrical and Electronic Engineering
author_facet School of Electrical and Electronic Engineering
Li, Huanhuan
Wu, Yong
Li, Lei
Gong, Yinyan
Niu, Lengyuan
Liu, Xinjuan
Wang, Tao
Sun, Changqing
Li, Can
format Article
author Li, Huanhuan
Wu, Yong
Li, Lei
Gong, Yinyan
Niu, Lengyuan
Liu, Xinjuan
Wang, Tao
Sun, Changqing
Li, Can
author_sort Li, Huanhuan
title Adjustable photocatalytic ability of monolayer g-C3N4 utilizing single–metal atom : density functional theory
title_short Adjustable photocatalytic ability of monolayer g-C3N4 utilizing single–metal atom : density functional theory
title_full Adjustable photocatalytic ability of monolayer g-C3N4 utilizing single–metal atom : density functional theory
title_fullStr Adjustable photocatalytic ability of monolayer g-C3N4 utilizing single–metal atom : density functional theory
title_full_unstemmed Adjustable photocatalytic ability of monolayer g-C3N4 utilizing single–metal atom : density functional theory
title_sort adjustable photocatalytic ability of monolayer g-c3n4 utilizing single–metal atom : density functional theory
publishDate 2020
url https://hdl.handle.net/10356/142166
_version_ 1681058898524504064