Highly Selective CO2 Electroreduction to C1 Products on Two-Dimensional BC4N Supported Single Transition Metal Catalysts: A DFT Study

Clicks: 18
ID: 330797
2026
Free PDF
Article Quality & Performance Metrics
Overall Quality
Not rated
Combines reader engagement with the AI quality analysis. This article has not been analysed, so there is no overall score — reader engagement is measured and shown alongside.
AI Quality Assessment
Not analyzed
Readership in this journal
Emerging

Ranked #36 of 45 articles by views in journal of modern power systems and clean energy

Most read Least read

Bar heights use a square-root scale.

Mint this article as an NFT
Not yet minted

Create a permanent, verifiable on-chain record of this article on the Scimatic Network. The NFT is held in your Journament account, and you can withdraw it to your own wallet at any time.

5 SUSD one-off · no wallet required
Sign in to mint
Abstract
Abstract Motivated by carbon peak and neutrality targets of China, the electrochemical conversion of CO2 emitted from coal-fired power plants into C1 fuels using surplus renewable electricity presents a promising strategy for carbon mitigation and energy storage. Here, we systematically screened 25 single transition-metal (TM) atoms anchored on a two-dimensional BC4N substrate (TM@BC4N) for the CO2 reduction reaction (CO2RR) via density functional theory (DFT). Based on binding energies and hydrogen evolution reaction competition, 12 thermodynamically stable systems were identified. Ab initio molecular dynamics confirmed the structural robustness of Co@BC4N. Gibbs free energy calculations reveal a fascinating divergence in selectivity: Zn@BC4N exhibits the highest selectivity toward two-electron formic acid (HCOOH) with a rate-determining step, free energy change of only 0.24 eV, while Co@BC4N shows superior catalytic activity toward eight-electron methane (CH4) with an ultralow rate-determining step, free energy change of 0.14 eV. Mechanistic insights from Bader charge, d-orbitals center, and integrated crystal orbital Hamilton population analyses unveil that the moderate charge transfer and optimal d-orbitals center in Co@BC4N balance intermediate adsorption and C–O bond activation, whereas configuration of Zn restricts further hydrogenation. This work not only identifies Co@BC4N as a promising CH4 catalyst but also provides a theoretical framework for designing selective CO2RR catalysts.
Reference Key
openalex_W7215081060 Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Zehua Long, Wei Zhang, Shansong Sheng, Jiajia Wang, Donghui Yang
Journal journal of modern power systems and clean energy
Year 2026
DOI
10.1093/ce/zkag071
URL
https://doi.org/10.1093/ce/zkag071
Keywords Keywords not found

Citations

No citations found. To add a citation, contact the admin at info@scimatic.org

Comments

No comments yet. Be the first to comment on this article.