Coordination-tuned Ru single-atom catalyst for efficient catalysis of CO2 to CH4 on RuBxN4-x@TiN (x=0–4) - Details

author：

Pan, J. (Pan, J..) ^[1] | Kong, Y. (Kong, Y..) ^[2] | Li, Y. (Li, Y..) ^[3] (Scholars：李奕) | Zhang, Y. (Zhang, Y..) ^[4] (Scholars：章永凡) | Lin, W. (Lin, W..) ^[5] (Scholars：林伟)

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Abstract：

Creating　useful　chemicals　or　fuels　from　CO2　is　one　of　the　most　promising　ways　to　reach　carbon　neutral.　In　this　work,　through　the　formation　of　Lewis　acid　sites,　a　string　of　boron-atom-coordinated　Ru　single-atom　catalysts　(SACs),　namely　RuBxN4-x@TiN　(x=0–4),　were　constructed,　and　their　CO2　reduction　reaction　(CO2RR)　was　systematically　studied.　The　results　show　that　o-RuB2N2@TiN,　p-RuB2N2@TiN,　and　RuB3N1@TiN　are　able　to　efficiently　inhibit　the　competitive　hydrogen　evolution　reaction　(HER)　and　activate　CO2,　with　a　potential-determining　step　lower　than　0.7　eV　and　high　selectivity　for　CH4　generation.　This　work　shows　that　the　synergistic　effect　of　B　and　Ru　atoms　are　able　to　effectively　improve　the　catalytic　activity,　which　is　expected　to　offer　a　possible　tactic　for　the　sensible　creation　of　effective　CO2RR　catalysts.　©　2024

Keyword：

CO2 reduction Coordination-tuned Density functional theory Lewis acid sites TiN

Community：

[ 1 ] [Pan J.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
[ 2 ] [Kong Y.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
[ 3 ] [Li Y.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
[ 4 ] [Li Y.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen, Fujian, 361005, 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 University, Xiamen, Fujian, 361005, China
[ 7 ] [Lin W.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
[ 8 ] [Lin W.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen, Fujian, 361005, China

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Coordination-tuned Ru single-atom catalyst for efficient catalysis of CO 2 to CH 4 on RuB x N 4-x @TiN (x=0-4)
2024，JOURNAL OF CO2 UTILIZATION
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2020，CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
Toward improving CO2 dissociation and conversion to methanol via CO-hydrogenation on Cu(100) surface by introducing embedded Co nanoclusters as promoters: A DFT study
2018，APPLIED SURFACE SCIENCE
Insight into the mechanism of CO2 and CO methanation over Cu(100) and Co-modified Cu(100) surfaces: A DFT study
2019，APPLIED SURFACE SCIENCE

Source ：

Journal of CO2 Utilization

ISSN： 2212-9820

Year： 2024

Volume： 84

7 . 2 0 0

JCR@2023

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