Insights into the oxygen evolution mechanism of transition metal-anchored holey graphyne.

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2025-10-01 DOI:10.1039/d5cp02097b

K Simmy Joseph,Brahmananda Chakraborty,Shweta Dabhi

引用次数: 0

Abstract

Growing worldwide environmental concerns linked to the overuse of fossil fuels and rising energy demands are driving a thorough and comprehensive search for clean, sustainable sources of energy. Water electrolysis has recently become a highly appealing method for achieving optimal energy conversion and storage. This study employs density functional theory to investigate the catalytic performance along with the electronic properties of pristine and adatom-doped transition metal (TMs = Sc, Pt, Co, Cr, and Au)-anchored holey graphyne (HGY). Among all considered candidates, Pt-doped HGY gives the best oxygen evolution reaction (OER) with the overpotential equivalent to 0.74 V. This catalyst is deemed optimal for further exploration of the OER mechanism. Through molecular dynamics (MD) simulations, the structural along with thermal stability of Pt@HGY has been confirmed. The convincing results motivate the use of Pt-anchored HGY as an efficient OER mechanism catalyst.

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过渡金属锚定多孔石墨烯的析氧机理研究。

与化石燃料的过度使用和不断增长的能源需求有关的日益严重的全球环境问题正在推动对清洁、可持续能源的彻底和全面的探索。水电解近年来已成为实现最佳能量转换和储存的一种非常有吸引力的方法。本研究采用密度泛函理论研究了原始和ad原子掺杂过渡金属（TMs = Sc, Pt, Co， Cr和Au）锚定多孔石墨烯（HGY）的催化性能和电子特性。在所有考虑的候选材料中，掺pt的HGY的析氧反应（OER）最好，过电位相当于0.74 V。这种催化剂被认为是进一步探索OER机制的最佳选择。通过分子动力学（MD）模拟，证实了Pt@HGY的结构和热稳定性。这些令人信服的结果激发了pt锚定HGY作为高效OER机制催化剂的使用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.