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Single transition-metal atoms anchored on a novel Dirac-dispersive π-π conjugated holey graphitic carbon nitride substrate: computational screening toward efficient bifunctional OER/ORR electrocatalysts

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Abstract

Nonprecious-metal-group single-metal-atom catalysts with bifunctional catalytic capabilities toward the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) are highly sought after in energy-conversion and storage technology. However, producing renewable and sustainable energy sources remains challenging. Currently, single-transition metal atoms anchored on π-π conjugated two-dimensional (2D) graphitic carbon nitride substrates form π-d conjugated conductive channels that enhance the overall electrocatalytic activity. Herein, first-principles calculations were carried out to design and demonstrate a novel macropore graphitic carbon nitride (g-C10N3) as a promising 2D electrocatalyst substrate to support single-transition metal (TM, from Sc to Au). The “donation-acceptance” charge interaction in the TM-N2 moiety effectively balances the adsorption strength of oxygenated intermediates in Ni@g-C10N3 and Rh@g-C10N3, making them effective bifunctional OER/ORR electrocatalysts with IrO2/Pt-beyond overpotentials being as low as 0.39/0.38 V and 0.54/0.44 V, respectively. Additionally, they possess high stability and conductivity and are less susceptible to oxidation and corrosion under working conditions. This guarantees high activity under ambient conditions. Then, the origin of the OER/ORR activity of TM@g-C10N3 is explained using multilevel descriptors: intrinsic φ, Bader charge, integral crystal orbital Hamilton population (ICOHP), bond length, and d-band center (εd). In particular, for optimal Ni@g-C10N3, the clear hybridization between the Ni-d orbital and surface O-p orbital causes the paired electrons to occupy the bonding orbitals. This enables OH* to be adsorbed on the Ni@g-C10N3, thereby achieving the highest catalytic performance.

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摘要

(开发用于析氧反应 (OER) 和氧还原反应 (ORR) 的非贵金属族单金属原子双功能催化剂在能源转换和储存技术中备受追捧, 但在生产可再生和可持续能源方面仍然具有挑战性。目前, 锚定在Π-Π共轭二维 (2D) 石墨氮化碳基底上的单个过渡金属原子形成Π-d共轭导电通道, 有助于提高整体电催化活性。本文以第一性原理计算方法预测了一种新的多孔石墨氮化碳 (g-C10N3) 可以作为一种有前途的单过渡金属 (TM, 从Sc到Au) 锚定的2D电催化剂基底, 并且TM-N2部分可以利用“捐赠-接受”电荷相互作用机制去有效地平衡吸附在Ni@g-C10N3和Rh@g-C10N3上的含氧中间体的吸附强度, 进而使它们成为高效的双功能OER/ORR电催化剂, 甚至具有优于IrO2/Pt的OER/ORR过电势(Ni@g-C10N3和Rh@g-C10N3的过电势分别为0.39/0.38 V和0.54/0.44 V) 。此外, 高稳定性、导电性, 在工作条件下不易氧化和腐蚀的特性保证了它们在催化环境条件下的高活性。然后用多个描述符解释TM@g-C10N3的催化活性来源: 本征描述符 (φ) 、Bader电荷、积分晶体轨道哈密顿布居 (ICOHP) 、键长和d带中心 (ɛd) 。特别是对于Ni@g-C10N3中的Ni-d轨道和在其表面上OH*中的O-p轨道之间的明显杂化导致了配对的电子占据成键轨道, 从而使OH*合适地吸附在Ni@g-C10N3上, 进而实现高效的催化性能。).

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Acknowledgements

This study was financially supported by the National Natural Science Foundation of China (No. 21905175).

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  1. College of Science, University of Shanghai for Science and Technology, Shanghai, 200093, China

    Chun-Yao Fang, Xi-Hang Zhang, Qiang Zhang, Di Liu, Xiao-Meng Cui, Cheng-Long Shi & Meng-Yu Yang

  2. School of Materials and Chemistry, University of Shanghai for Science and Technology, Shanghai, 200093, China

    Jing-Cheng Xu

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Fang, CY., Zhang, XH., Zhang, Q. et al. Single transition-metal atoms anchored on a novel Dirac-dispersive π-π conjugated holey graphitic carbon nitride substrate: computational screening toward efficient bifunctional OER/ORR electrocatalysts. Rare Met. (2024). https://doi.org/10.1007/s12598-024-02652-6

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