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VIDEO DOI: https://doi.org/10.48448/3sgq-p415

technical paper

MMM 2022

November 07, 2022

Minneapolis, United States

Role of Spin resolved Anti

The bonding strength between adsorbates and substrate is related to the degree of anti-bonding sates filling during the adsorbates-substrate interaction, which is an important descriptor of electrochemical performance.1,2 Based on first-principles calculations, the Gibbs free energy (ΔGH) of transition metal doped WSe2 (TM-WSe2, TM=Ti, Mn, Fe, Co, Ni and Cu) are decreased, especially for the Ni-WSe2 and Cu-WSe2 which are -0.20 and 0.06 eV, respectively. By analyzing the partial density of states (PDOS) and integrated-crystal orbital Hamilton population (ICOHP), the decreased ICOHPspin up values of TM-WSe2 improve the interaction of Se-H, thereby the H atom is easier to be adsorbed on the Se active site. While ICOHPspin down values of TM-WSe2 are increased, this indicates the weak interaction of Se-H, which promotes desorption of H2 molecule (i.e. Tafel/Heyrovsky reaction step). Therefore, the synergistic effect of spin up and spin down anti-bonding states filling makes TM-WSe2 possess an enhanced HER performance. This work was supported by the National Natural Science Foundation of China (22161142002).

References 1 M. D. Hossain, Z. Liu, M. Zhuang, et al. Adv. Energy Mater. 9, 1803689 (2019). 2 X. Ai, X. Zou, H. Chen, et al. Angew. Chem. Int. Edit. 59, 3961-3965 (2020).


Transcript English (automatic)

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