Transition metal loaded carbon penta-belt SACs for hydrogen and oxygen evolution reactions and identification of systematic DFT method to characterize the main interacting orbital for non-periodic system

Allangawi, Abdulrahman; Ayub, Khurshid; Gilani, Mazhar Amjad; Imran, Muhammad; Mahmood, Tariq

doi:10.1016/j.ijhydene.2023.11.333

International Journal of Hydrogen Energy

2024

DOI: 10.1016/j.ijhydene.2023.11.333

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Transition metal loaded carbon penta-belt SACs for hydrogen and oxygen evolution reactions and identification of systematic DFT method to characterize the main interacting orbital for non-periodic system

Abdulrahman Allangawi,

Khurshid Ayub,

Mazhar Amjad Gilani

et al.

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Cited by 9 publications

References 81 publications

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Theoretically Insight into Co and S Pairs Dispersed on N‐Doped Graphene: Promising Bifunctional Electrocatalysts for Oxygen Reduction/Evolution Reactions

Zhang,

Yu,

et al. 2024

Advcd Theory and Sims

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Single atom catalysts (SACs) are considered as efficient catalysts for hydrogen‐based energy conversion and storage because of their excellent catalytic performance for oxygen evolution reactions (OER) and oxygen reduction reactions (ORR). In the present work, a new concept of SACs is proposed with the capacity to form d‐p orbital hybridization. These computationally designed SACs contain a metal and non‐metal pair embedded in the N‐doped graphene framework (MX@N6). Based on the overpotential evaluation by the first principle theory calculations, CoS@N6 containing Co and S atom pair possessed a low overpotential of 0.37 V/0.29 V when used as a bifunctional ORR/OER catalyst. These overpotentials are much lower than Co@N6 without S atom. The electronic structure analysis revealed that non‐metal atoms of the catalyst can regulate the electronic structure of active metal sites and facilitate the adsorption and charge transfer between intermediates and the catalyst resulting in enhanced catalytic performance. This work demonstrates an alternative way to further improve the catalytic activity of SACs by introducing a non‐metal atom that may shed light on the rational design of advanced SACs for ORR/OER with high efficiency and stability.

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Theoretically Insight into Co and S Pairs Dispersed on N‐Doped Graphene: Promising Bifunctional Electrocatalysts for Oxygen Reduction/Evolution Reactions

Zhang,

Yu,

et al. 2024

Advcd Theory and Sims

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Precise Synthesis of Single‐Atom Catalysts for Boosting Next‐Generation Advanced Oxidation and Reduction Processes in Sustainable Energy Applications

Rehman,

Zhao,

Yun

et al. 2024

ChemCatChem

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Single‐atom catalysts (SACs) demonstrate high selectivity, maximal atom utilization, and unique active site configurations, establishing them as a rapidly expanding research field. Understanding the intrinsic relationship between structure and catalytic performance is crucial for the effective use of SACs in catalysis. However, providing a clear explanation of the coordination environment and intrinsic structural regulation of SACs remains a significant challenge for next‐generation renewable energy materials, especially in advanced oxidation and reduction processes critical for sustainable energy applications. This comprehensive review offers an in‐depth overview of the current progress and design of SACs, with a specific focus on precise synthesis, structural control, and the relationship between structure and performance. Furthermore, we elucidate the reaction mechanisms of various catalytic systems and the selective methods used to precisely synthesize and enhance catalytic reactions in the sustainable energy sector. Finally, this review explores the complex challenges in investigating and developing SACs and offers a perspective on solutions in advanced oxidation and reduction technologies for future research to overcome these challenges and achieve practical applications.

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The first row transition metal-corrole complexes as a single atom catalyst for electrochemical hydrogen evolution reaction: A DFT insight

Yaseen,

Hashmi,

Ain

et al. 2024

International Journal of Hydrogen Energy

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Transition metal loaded carbon penta-belt SACs for hydrogen and oxygen evolution reactions and identification of systematic DFT method to characterize the main interacting orbital for non-periodic system

Cited by 9 publications

References 81 publications

Theoretically Insight into Co and S Pairs Dispersed on N‐Doped Graphene: Promising Bifunctional Electrocatalysts for Oxygen Reduction/Evolution Reactions

Theoretically Insight into Co and S Pairs Dispersed on N‐Doped Graphene: Promising Bifunctional Electrocatalysts for Oxygen Reduction/Evolution Reactions

Precise Synthesis of Single‐Atom Catalysts for Boosting Next‐Generation Advanced Oxidation and Reduction Processes in Sustainable Energy Applications

The first row transition metal-corrole complexes as a single atom catalyst for electrochemical hydrogen evolution reaction: A DFT insight

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