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Transition metal clusters with precise numbers of atoms anchored on graphdiyne as multifunctional electrocatalysts for OER/ORR/HER: a computational study

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Abstract

Subnanometer metal clusters play an increasingly important role in heterogeneous catalysis due to their high catalytic activity and selectivity. In this work, by means of the density functional theory (DFT) calculations, the catalytic activities of transition metal clusters with precise numbers of atoms supported on graphdiyne (TM1-4@GDY, TM = V, Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ir, Pt) were investigated for oxygen evolution reactions (OER), oxygen reduction reactions (ORR) and hydrogen evolution reactions (HER). The computed results reveal that the Pd2, Pd4 and Pt1 anchored graphdiyne can serve as trifunctional catalysts for OER/ORR/HER with the overpotentials of 0.49/0.37/0.06, 0.45/0.33/0.12 and 0.37/0.43/0.01 V, respectively, while Pd1 and Pt2@graphdiyne can exhibit excellent catalytic performance for water splitting (OER/HER) with the overpotentials of 0.55/0.17 and 0.43/0.03 V. In addition, Ni1 and Pd3 anchored GDY can perform as bifunctional catalysts for metal–air cells (OER/ORR) and fuels cells (ORR/HER) with the overpotentials of 0.34/0.32 and 0.42/0.04 V, respectively. Thus, by precisely controlling the numbers of atoms in clusters, the TM1-4 anchored graphdiyne can serve as promising multifunctional electrocatalysts for OER/ORR/HER, which may provide an instructive strategy to design catalysts for the energy conversation and storage devices.

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摘要

亚纳米金属团簇由于具有高催化活性和高选择性在异相催化中发挥着越来越重要的作用。本文通过密度泛函理论(DFT)的计算，研究了石墨炔上锚定精确原子数目的过渡金属团簇(TM1-4@GDY，TM=V，Cr，Mn，Fe，Co，Ni，Cu，Ru，Rh，Pd，Ir，Pt)对析氧反应(OER)、氧还原反应(ORR)和析氢反应(HER)催化活性的影响。计算结果表明，Pd2、Pd4和Pt1锚定石墨炔分别具有0.49/0.37/0.06、0.45/0.33/0.12和0.37/0.43/0.01 V的过电位，可作为OER/ORR/HER的三功能催化剂，而Pd1和Pt2锚定的石墨炔具有良好的水裂解催化性能，OER和HER的过电位分别为0.55/0.17和0.43/0.03 V。Ni1和Pd3锚定GDY可作为金属-空气电池(OER/ORR)和燃料电池(ORR/HER)的双功能催化剂，其过电位分别为0.34/0.32和0.42/0.04 V。因此，通过精确控制团簇中的原子数，过渡金属团簇锚定的石墨炔可以作为OER/ORR/HER的多功能电催化剂，为能源转换和储存装置的催化剂设计提供了一种有指导意义的策略。

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Acknowledgements

This study was financially supported by Fundamental Research Funds for Heilongjiang Province universities (No. 2021-KYYWF-0184) and Harbin Normal University Graduate Student Innovation Project (No. HSDSSCX2023-30).

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    Xin-Yang Liu, Jing-Wei Liu, Gang Li & Jing-Xiang Zhao

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Liu, XY., Liu, JW., Li, G. et al. Transition metal clusters with precise numbers of atoms anchored on graphdiyne as multifunctional electrocatalysts for OER/ORR/HER: a computational study. Rare Met. (2024). https://doi.org/10.1007/s12598-023-02611-7

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