Role of Peripheral Coordination Boron in Electrocatalytic Nitrogen Reduction over N-Doped Graphene-Supported Single-Atom Catalysts - Details

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Abstract：

In　this　work,　we　investigate　the　effect　of　peripheral　B　doping　on　the　electrocatalytic　nitrogen　reduction　reaction　(NRR)　performance　of　N-doped　graphene-supported　single-metal　atoms　using　density　functional　theory　(DFT)　calculations.　Our　results　showed　that　the　peripheral　coordination　of　B　atoms　could　improve　the　stability　of　the　single-atom　catalysts　(SACs)　and　weaken　the　binding　of　nitrogen　to　the　central　atom.　Interestingly,　it　was　found　that　there　was　a　linear　correlation　between　the　change　in　the　magnetic　moment　(μ)　of　single-metal　atoms　and　the　change　in　the　limiting　potential　(UL)　of　the　optimum　NRR　pathway　before　and　after　B　doping.　It　was　also　found　that　the　introduction　of　the　B　atom　suppressed　the　hydrogen　evolution　reaction,　thereby　enhancing　the　NRR　selectivity　of　the　SACs.　This　work　provides　useful　insights　into　the　design　of　efficient　SACs　for　electrocatalytic　NRR.　©　2023　by　the　authors.

Keyword：

coordination environment density functional theory electrocatalytic nitrogen reduction N-doped graphene single-atom catalysts

Community：

[ 1 ] [Ma R.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350002, China
[ 2 ] [Weng X.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350002, China
[ 3 ] [Lin L.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350002, China
[ 4 ] [Zhao J.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350002, China
[ 5 ] [Wei F.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350002, China
[ 6 ] [Lin S.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350002, China

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Role of Peripheral Coordination Boron in Electrocatalytic Nitrogen Reduction over N-Doped Graphene-Supported Single-Atom Catalysts
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Source ：

Molecules

ISSN： 1420-3049

Year： 2023

Issue： 12

Volume： 28

4 . 2

JCR@2023

4 . 2 0 0

JCR@2023

ESI HC Threshold：39

JCR Journal Grade：2

CAS Journal Grade：3

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SCOPUS Cited Count： 3

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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