TM and P dual sites on polymeric carbon nitride enable highly selective CO reduction to C2 products with low potentials: A theoretical perspective DOI

Shuang Ji,

Wei Lin

The Journal of Chemical Physics, Journal Year: 2024, Volume and Issue: 161(17)

Published: Nov. 1, 2024

The CO reduction reaction (CORR) for the production of high-value-added multi-carbon (C2+) products is currently being actively investigated, where searching high-efficiency catalysts with moderate intermediate binding strength and low kinetic barrier C–C coupling poses a significant challenge. In this study, we employed density functional theory computations to design four synergistic dual sites CORR C2 products, namely, TM-P@melon, by co-doping transition metals (TM = Mn, Fe, Co, Ni) phosphorus (P) into polymeric carbon nitride (i.e., melon-CN). Mn–P@melon Ni–P@melon exhibit higher selectivity toward C2H5OH C2H6, respectively, limiting potentials (C–C energy barriers) −0.43 V (0.52 eV) −0.17 (0.26 eV), respectively. introduction TM P atoms not only narrows band gap melon-CN but also favors *CHO, providing an active site coupling, thus facilitating catalytic reaction. Our work provides rational insights stable, low-cost, efficient that facilitate sustainable high-value chemicals fuels.

Language: Английский

In-situ characterization technologies and theoretical calculations in carbon dioxide reduction: In-depth understanding of reaction mechanisms and rational design of electrocatalysts DOI
Rutao Wang, Xiaokun Yang, Jianpeng Zhang

et al.

Coordination Chemistry Reviews, Journal Year: 2025, Volume and Issue: 533, P. 216541 - 216541

Published: Feb. 28, 2025

Language: Английский

Citations

1
Silver-Doped Porous Copper Catalysts for Efficient Resource Utilization of CO-Containing Flue Gases DOI Creative Commons

Zhengkai Zhuang,

Guangtao Wang, Wen Zhao

et al.

ACS Environmental Au, Journal Year: 2025, Volume and Issue: unknown

Published: March 3, 2025

Language: Английский

Citations

0
Editorial: special topic on advanced energy catalytic materials DOI Creative Commons
Shaojun Guo, Ya‐Qian Lan

Science China Materials, Journal Year: 2024, Volume and Issue: 67(6), P. 1681 - 1683

Published: May 23, 2024

Language: Английский

Citations

0
TM and P dual sites on polymeric carbon nitride enable highly selective CO reduction to C2 products with low potentials: A theoretical perspective DOI

Shuang Ji,

Wei Lin

The Journal of Chemical Physics, Journal Year: 2024, Volume and Issue: 161(17)

Published: Nov. 1, 2024

The CO reduction reaction (CORR) for the production of high-value-added multi-carbon (C2+) products is currently being actively investigated, where searching high-efficiency catalysts with moderate intermediate binding strength and low kinetic barrier C–C coupling poses a significant challenge. In this study, we employed density functional theory computations to design four synergistic dual sites CORR C2 products, namely, TM-P@melon, by co-doping transition metals (TM = Mn, Fe, Co, Ni) phosphorus (P) into polymeric carbon nitride (i.e., melon-CN). Mn–P@melon Ni–P@melon exhibit higher selectivity toward C2H5OH C2H6, respectively, limiting potentials (C–C energy barriers) −0.43 V (0.52 eV) −0.17 (0.26 eV), respectively. introduction TM P atoms not only narrows band gap melon-CN but also favors *CHO, providing an active site coupling, thus facilitating catalytic reaction. Our work provides rational insights stable, low-cost, efficient that facilitate sustainable high-value chemicals fuels.

Language: Английский

Citations

0