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对负载晚期第一排过渡金属的八边形硼（B8）环配合物作为绿色制氢和制氧单原子催化剂的研究。

Scrutinization of late first-row transition metals decorated octagonal boron (B8) ring complexes as single-atom catalysts for green hydrogen and oxygen production.

作者信息

Kosar Naveen, Mahmood Tariq, Arshad Muhammad, Imran Muhammad, Holikulov Utkirjon

机构信息

Department of Chemistry, University of Management and Technology (UMT) C-11, Johar Town Lahore Pakistan

Department of Chemistry, COMSATS University Islamabad Abbottabad Campus Abbottabad 22060 Pakistan

出版信息

RSC Adv. 2025 Mar 3;15(9):6863-6874. doi: 10.1039/d4ra07274j. eCollection 2025 Feb 26.

DOI:10.1039/d4ra07274j
PMID:40035013
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11873930/
Abstract

Hydrogen as fuel has gained large interest nowadays as a green energy source. Single-atom catalysis has emerged as a promising strategy for producing hydrogen. Herein, we investigated the late first row transition metals (TM = Co, Cu, Zn, Ni and Fe) adsorbed on eight-membered boron ring (TM@B8) as potential single-atom catalysts (SAC) towards hydrogen evolution reaction (HER) as well as oxygen evolution reaction (OER), aiming to identify less expensive electrocatalysts with high efficiency. Various properties including interaction energy ( ), energies of frontier molecular orbitals (FMOs), natural bonding orbital (NBO) charges, total density of state (TDOS) spectra and non-covalent interaction (NCI) analyses of considered complexes are explored. These findings demonstrated that both pure TM@B8 and hydrogen-adsorbed TM@B8 complexes have both structural and electronic stability. The Co@B8 complex demonstrated a favorable Gibbs free energy of 0.16 eV toward HER under gaseous conditions. Fe@B8 showed better OER activity having overall of 1.14 eV. These outcomes show the promising potential of TM@B catalysts for both HER and OER processes.

摘要

如今，氢作为一种绿色能源，作为燃料已引起了广泛关注。单原子催化已成为一种有前景的制氢策略。在此，我们研究了吸附在八元硼环（TM@B8）上的第一排晚期过渡金属（TM = 钴、铜、锌、镍和铁）作为析氢反应（HER）以及析氧反应（OER）的潜在单原子催化剂（SAC），旨在识别出具有高效率的低成本电催化剂。我们探索了各种性质，包括相互作用能（ ）、前线分子轨道（FMO）能量、自然键轨道（NBO）电荷、总态密度（TDOS）光谱以及所考虑配合物的非共价相互作用（NCI）分析。这些发现表明，纯TM@B8和氢吸附的TM@B8配合物都具有结构和电子稳定性。在气态条件下，Co@B8配合物对HER表现出0.16 eV的有利吉布斯自由能。Fe@B8表现出更好的OER活性，其总 为1.14 eV。这些结果表明TM@B催化剂在HER和OER过程中具有广阔的应用前景。

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