Different Atomic Terminations Affect the Photocatalytic Nitrogen Fixation of Bismuth Oxybromide: A First Principles Study - Details

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Abstract：

We　have　systematically　investigated　the　electronic　structures　and　activation　capacities　of　BiOBr　{001}　facets　with　different　atomic　terminations　by　means　of　DFT　methods.　Our　calculations　reveal　that　oxygen　vacancies　(OVs)　give　a　significant　boost　in　band　edges　of　the　O-terminated　BiOBr　{001}　facets,　and　excess　electrons　induced　by　OVs　could　exceed　the　reduction　potentials　of　high-energy　N2　intermediates.　Interestingly,　the　Bi-terminated　BiOBr　{001}　facets　may　be　good　candidates　for　photocatalytic　nitrogen　fixation　due　to　the　stronger　activation　ability　of　N2　molecules　comparing　with　O-terminated　BiOBr　{001}　facets　with　OVs.　Moreover,　the　Bi-terminated　BiOBr　{001}　facets　may　tend　to　yield　NH3　instead　of　N2H4.　©　2018　Wiley-VCH　Verlag　GmbH　&　Co.　KGaA,　Weinheim

Keyword：

atomic termination; bismuth oxybromide; density functional theory; nitrogen fixation; photocatalysis

Community：

[ 1 ] [Liu, H.]Department of Chemistry, Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fuzhou, Fujian 350108, China
[ 2 ] [Fang, Z.]Department of Physics, Zunyi Normal University, Zunyi, Guizhou 563006, China
[ 3 ] [Su, Y.]Department of Chemistry, Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fuzhou, Fujian 350108, China
[ 4 ] [Suo, Y.]Department of Chemistry, Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fuzhou, Fujian 350108, China
[ 5 ] [Huang, S.]Department of Chemistry, Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fuzhou, Fujian 350108, China
[ 6 ] [Zhang, Y.]Department of Chemistry, Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fuzhou, Fujian 350108, China
[ 7 ] [Zhang, Y.]Key Laboratory of Optoelectronic Materials Chemistry and Physics, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China
[ 8 ] [Ding, K.]Department of Chemistry, Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fuzhou, Fujian 350108, China

Reprint 's Address：

[Ding, K.]Department of Chemistry, Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou UniversityChina

Email：

dknfzu@fzu.edu.cn

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Source ：

Chemistry - An Asian Journal

ISSN： 1861-4728

Year： 2018

Issue： 7

Volume： 13

Page： 799-808

3 . 6 9 8

JCR@2018

3 . 5 0 0

JCR@2023

ESI HC Threshold：209

JCR Journal Grade：2

CAS Journal Grade：3

Cited Count：

WoS CC Cited Count： 0

SCOPUS Cited Count： 22

ESI Highly Cited Papers on the List： 0 Unfold All

WanFang Cited Count：

Chinese Cited Count：

30 Days PV： 0

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