Rational design of Bifunctional OER/ORR Metal-free Catalysts based on Boron-doped Graphene by Strain Engineering DOI
Jun Zhou,

Yujia Cheng,

Yuping Ren

et al.

Physical Chemistry Chemical Physics, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Designing high-activity and durable bifunctional catalysts for the oxygen reduction reaction evolution is crucial advancing fuel cells. However, development of electrocatalysts usually based on transition metal materials in previous literature. Herein, we explore a group single boron atoms doped graphene with different N coordinations as promising OER/ORR metal-free by density functional theory calculations. By constructing volcano-shaped relationship between activity both ΔE*O Bader charge (δ), B-C2N structure identified superior catalyst, an overpotential 0.38 V 0.36 OER ORR, respectively. Although thermodynamic barrier ORR lower than that same rate only one-hundred-and-fiftieth OER. Moreover, catalytic further enhanced presence tensile strain, which can be attributed to shift p-band center accumulation.

Language: Английский

Emerging Amorphized Metastable Structures to Break Limitations of 2D Materials for More Promising Electrocatalysis DOI
Yu Gao,

Huanhuan Liang,

Hui Xu

et al.

ACS Energy Letters, Journal Year: 2024, Volume and Issue: 9(8), P. 3982 - 4002

Published: July 19, 2024

Language: Английский

Citations

5
Activity and stability origin of core-shell catalysts: Unignorable atomic diffusion behavior DOI Creative Commons

Yuanyuan Xue,

Letian Chen, Lijuan Zhang

et al.

Chemical Science, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

The dynamic evolution of a core–shell catalyst (M@C) is revealed via computations and experiments, showing that metal atoms diffuse to form M–N–C sites, which are highly active capable regenerating for oxygen reduction reactions.

Language: Английский

Citations

0
Orbital hybridizations in single-atom catalysts for electrocatalysis DOI
Luoluo Qi, Jingqi Guan

Science Bulletin, Journal Year: 2025, Volume and Issue: unknown

Published: April 1, 2025

Language: Английский

Citations

0
Rational design of Bifunctional OER/ORR Metal-free Catalysts based on Boron-doped Graphene by Strain Engineering DOI
Jun Zhou,

Yujia Cheng,

Yuping Ren

et al.

Physical Chemistry Chemical Physics, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Designing high-activity and durable bifunctional catalysts for the oxygen reduction reaction evolution is crucial advancing fuel cells. However, development of electrocatalysts usually based on transition metal materials in previous literature. Herein, we explore a group single boron atoms doped graphene with different N coordinations as promising OER/ORR metal-free by density functional theory calculations. By constructing volcano-shaped relationship between activity both ΔE*O Bader charge (δ), B-C2N structure identified superior catalyst, an overpotential 0.38 V 0.36 OER ORR, respectively. Although thermodynamic barrier ORR lower than that same rate only one-hundred-and-fiftieth OER. Moreover, catalytic further enhanced presence tensile strain, which can be attributed to shift p-band center accumulation.

Language: Английский

Citations

0