A boron-decorated melon-based carbon nitride as a metal-free photocatalyst for N2fixation: A DFT study - Details

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Abstract：

On　the　basis　of　the　electron　＂acceptance-donation＂concept,　a　boron　decorated　melon-based　carbon　nitride　(CN)　is　studied　as　a　metal-free　photocatalyst　to　efficiently　reduce　N2　to　NH3　under　visible　light　irradiation.　The　results　revealed　that　a　boron-interstitial　(Bint)-decorated　melon-based　CN　has　an　outstanding　N2　reduction　capacity　through　the　enzymatic　mechanism　with　a　rather　low　overpotential　(0.32　V).　The　excellent　efficiency　and　selectivity　of　Bint-decorated　melon-based　CN　in　N2　reduction　reaction　(NRR)　are　attributed　to　the　concentrated　spin　polarization　on　the　B　atom,　the　significant　enhancement　of　visible　and　infrared　light　absorption,　and　the　effective　inhibition　of　the　competitive　hydrogen　evolution　reaction　(HER).　Importantly,　B-doped　melon-based　CN　has　been　successfully　synthesized　in　the　experiments,　so　obtaining　Bint-decorated　melon　is　promising,　while　proton　transfer　from　the　-NH2　group　in　CN　to　the　B　atom　surely　will　affect　the　functionality　of　the　catalyst　through　deactivation　of　the　N2　adsorption　site.　Our　study　provides　a　novel　single　atom　metal-free　photocatalyst　with　high　efficiency　for　NRR,　which　is　conducive　to　the　sustainable　synthesis　of　ammonia.　This　journal　is　©　the　Owner　Societies.

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[ 1 ] [Zheng, M.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
[ 2 ] [Li, Y.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
[ 3 ] [Li, Y.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen Fujian, 361005, China
[ 4 ] [Ding, K.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
[ 5 ] [Zhang, Y.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
[ 6 ] [Zhang, Y.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen Fujian, 361005, China
[ 7 ] [Chen, W.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
[ 8 ] [Chen, W.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen Fujian, 361005, China
[ 9 ] [Lin, W.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
[ 10 ] [Lin, W.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen Fujian, 361005, China

Reprint 's Address：

[Lin, W.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fujian Provincial Key Laboratory of Theoretical and Computational ChemistryChina

Email：

wlin@fzu.edu.cn

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Physical Chemistry Chemical Physics

ISSN： 1463-9076

Year： 2020

Issue： 38

Volume： 22

Page： 21872-21880

2 . 9 0 0

JCR@2023

ESI HC Threshold：160

JCR Journal Grade：1

CAS Journal Grade：2

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WoS CC Cited Count：

SCOPUS Cited Count： 20

ESI Highly Cited Papers on the List： 0 Unfold All

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Chinese Cited Count：

30 Days PV： 1

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