Non-precious metal activated MoSi2N4 monolayers for high-performance OER and ORR electrocatalysts: A first-principles study DOI Creative Commons
Song Lu, Yang Zhang,

Fengliu Lou

et al.

Applied Surface Science, Journal Year: 2021, Volume and Issue: 579, P. 152234 - 152234

Published: Dec. 17, 2021

Developing high-performance electrocatalysts for oxygen evolution reaction (OER) and reduction (ORR) is crucial energy conversion storage. Recently, a new type of two-dimensional material MoSi2N4 was successfully synthesized received considerable attention because novel properties potential applications. Herein, by means first principles calculation, the OER/ORR activities 3d transition metal (TM) atoms embedded ([email protected]) were investigated. The calculated results indicate that TM on exhibit good electrochemical stability. On sites, [email protected] shows highest OER activity with an overpotential 0.48 V, whereas most active ORR catalyst V. Si site (Si−N1−Cu) follows dual-site mechanism, exhibiting same as N (0.55/0.65 V). Interestingly, outer (Zn−N1) achieves lowest 0.38 better than state-of-the-art RuO2 catalyst. We demonstrate not only serve sites themselves but also activate host to improve performance MoSi2N4. Our work opens windows opportunity developing catalysts beyond precious metal-based efficient

Language: Английский

Two-Dimensional Biphenylene: A Graphene Allotrope with Superior Activity toward Electrochemical Oxygen Reduction Reaction DOI
Tianyang Liu, Yu Jing, Yafei Li

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2021, Volume and Issue: 12(51), P. 12230 - 12234

Published: Dec. 20, 2021

Developing efficient and inexpensive catalysts for the oxygen reduction reaction (ORR) is a key sustainable development of fuel cell technologies. Herein, by means density functional theory calculations microkinetic modeling, we demonstrate that two-dimensional (2D) biphenylene, recently synthesized allotrope graphene composed tetragonal, hexagonal, octagonal rings, metal-free candidate facilitating electrochemical ORR. Different from semimetallic graphene, 2D biphenylene metallic, carbon atoms its tetragonal rings are substantially positively charged, resulting in good ORR activity due to enhanced binding strength with intermediates. In particular, pH-dependent, it can be significantly boosted under alkaline conditions. Moreover, possesses rather stability, rendering attractive cells.

Language: Английский

Citations

71
Recent advances in single-atom electrocatalysts supported on two-dimensional materials for the oxygen evolution reaction DOI
Yanan Zhou, Jing Li, Xiaoping Gao

et al.

Journal of Materials Chemistry A, Journal Year: 2021, Volume and Issue: 9(16), P. 9979 - 9999

Published: Jan. 1, 2021

This review summarizes the recent theoretical and experimental progress in two-dimensional material-based single-atom catalysts for electrochemical OER. The remaining challenges an outlook on future directions are highlighted.

Language: Английский

Citations

70
Understanding the role of axial O in CO2 electroreduction on NiN4 single-atom catalysts via simulations in realistic electrochemical environment DOI
Xu Hu,

Sai Yao,

Letian Chen

et al.

Journal of Materials Chemistry A, Journal Year: 2021, Volume and Issue: 9(41), P. 23515 - 23521

Published: Jan. 1, 2021

Electrochemical CO2 reduction reaction (CO2RR) is a very important approach to realize sustainable development. Single-atom catalysts show advantages in both homogeneous and heterogeneous catalysis, considerable progress has been made optimizing the performance of by controlling local coordination environment, especially through out-of-plane methods. In this work, we used an explicit solvent model combined with "slow-growth" method thermodynamic integration investigate influence axial oxygen atom on graphene-supported NiN4 moiety CO2RR. The significantly promotes activation, computationally disclosed simluations realistic electrochemical environment. Our results provide new perspective for CO2RR catalyzed single-atom catalysts.

Language: Английский

Citations

66
Graphene quantum dots assisted exfoliation of atomically-thin 2D materials and as-formed 0D/2D van der Waals heterojunction for HER DOI Creative Commons
Jun Gong, Zheye Zhang, Zhiping Zeng

et al.

Carbon, Journal Year: 2021, Volume and Issue: 184, P. 554 - 561

Published: Aug. 24, 2021

Language: Английский

Citations

63
Non-precious metal activated MoSi2N4 monolayers for high-performance OER and ORR electrocatalysts: A first-principles study DOI Creative Commons
Song Lu, Yang Zhang,

Fengliu Lou

et al.

Applied Surface Science, Journal Year: 2021, Volume and Issue: 579, P. 152234 - 152234

Published: Dec. 17, 2021

Developing high-performance electrocatalysts for oxygen evolution reaction (OER) and reduction (ORR) is crucial energy conversion storage. Recently, a new type of two-dimensional material MoSi2N4 was successfully synthesized received considerable attention because novel properties potential applications. Herein, by means first principles calculation, the OER/ORR activities 3d transition metal (TM) atoms embedded ([email protected]) were investigated. The calculated results indicate that TM on exhibit good electrochemical stability. On sites, [email protected] shows highest OER activity with an overpotential 0.48 V, whereas most active ORR catalyst V. Si site (Si−N1−Cu) follows dual-site mechanism, exhibiting same as N (0.55/0.65 V). Interestingly, outer (Zn−N1) achieves lowest 0.38 better than state-of-the-art RuO2 catalyst. We demonstrate not only serve sites themselves but also activate host to improve performance MoSi2N4. Our work opens windows opportunity developing catalysts beyond precious metal-based efficient

Language: Английский

Citations

57