Ni/α-SiX (X=N, P, As, Sb, Bi) 单原子催化剂的理论检验：超高性能的析氢反应,International Journal of Hydrogen Energy

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Ni/α-SiX (X=N, P, As, Sb, Bi) 单原子催化剂的理论检验：超高性能的析氢反应
International Journal of Hydrogen Energy ( IF 8.1 ) Pub Date : 2022-03-21 , DOI: 10.1016/j.ijhydene.2022.02.159
Darshil Chodvadiya ₁ , Prafulla K. Jha ₁ , Brahmananda Chakraborty _{2,

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Affiliation

单原子催化剂旨在获得出色的催化活性，同时最大限度地减少用于电化学能量转换应用的昂贵的贵金属过渡金属负载。在这里，我们使用密度泛函理论系统地研究了原始 α-SiX（X = N、P、As、Sb、Bi）单层和 Ni 锚定 α-SiX SAC 的结构和电子特性以及 HER 活性。Ni 锚定的 α-SiX SAC 结合能的负值显示 Ni 单原子和 α-SiX 载体之间的强相互作用。在α-SiX (X = N, P, As, Sb, Bi)载体上引入Ni单原子，与传统的相比，带隙分别降低了90.85%、60.66%、83.43%、74.33%和83.33%原始单层。Ni@α-SiX (X = N, P, As, Sb, Bi) SACs 将 HER 活性提高了 95.00%、29.24%、67.97%、69.71% 和 39。53% 与其原始单分子层相比。我们的结果表明 Ni@α-SiN SACs 可以成为理想的 HER 催化剂，因为 $△$ G ∼ 0 eV。

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Theoretical inspection of Ni/α-SiX (X=N, P, As, Sb, Bi) Single-Atom catalyst: Ultra-high performance for hydrogen evolution reaction

Single-atom catalyst is designed to gain excellent catalytic activity with extremely minimizing expensive noble transition metal loadings for electrochemical energy conversion applications. Here, we have systematically studied structural and electronic properties and HER activity of pristine α-SiX (X = N, P, As, Sb, Bi) monolayers and Ni anchored α-SiX SACs using density functional theory. The negative magnitude of the binding energy of the Ni anchored α-SiX SACs shows strong interaction between Ni single-atom and α-SiX supports. The introduction of Ni single-atom on α-SiX (X = N, P, As, Sb, Bi) supports reduces band gap by 90.85%, 60.66%, 83.43%, 74.33%, and 83.33%, respectively as compared to the pristine monolayers. The Ni@α-SiX (X = N, P, As, Sb, Bi) SACs enhances the HER activity by 95.00%, 29.24%, 67.97%, 69.71% and 39.53% as compared to its pristine monolayers. Our results suggest that the Ni@α-SiN SACs can be an ideal HER catalysts because $Δ$ G ∼0 eV.

更新日期：2022-03-21

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