Single-Atom Catalysts Dispersed on Graphitic Carbon Nitride (g-CN): Eley–Rideal-Driven CO-to-Ethanol Conversion

W4412653828 · 수집 2026-10-04 18:16:38

T10030 Electrocatalysts for Energy Conversion

CoT 라벨링

라벨링 전

PDF 파일

저장된 PDF 없음

기본 정보

DOI 제목 발행년도 저널 URL 페이지 열기 PDF URL PDF 열기 발행기관 피인용수 라이선스

추가 정보 초록

The electrochemical reduction of carbon monoxide (COER) offers a promising route for generating value-added multi-carbon (C<sub>2+</sub>) products, such as ethanol, but achieving high catalytic performance remains a significant challenge. Herein, we performed comprehensive density functional theory (DFT) computations to evaluate CO-to-ethanol conversion on single metal atoms anchored on graphitic carbon nitride (TM/g-CN). We showed that these metal atoms stably coordinate with edge N sites of g-CN to form active catalytic centers. Screening 20 TM/g-CN candidates, we identified V/g-CN and Zn/g-CN as optimal catalysts: both exhibit low free-energy barriers (<0.50 eV) for the key <sup>*</sup>CO hydrogenation steps and facilitate C-C coupling via an Eley-Rideal mechanism with a negligible kinetic barrier (~0.10 eV) to yield ethanol at low limiting potentials, which explains their superior COER performance. An analysis of d-band centers, charge transfer, and bonding-antibonding orbital distributions revealed the origin of their activity. This work provides theoretical insights and useful guidelines for designing high-performance single-atom COER catalysts.

본문 활용가능성

이력 0건

아직 편집 이력이 없습니다. 저장할 때마다 이전 내용이 여기에 백업됩니다.