Polytypic Phase Transition of Nb1–xVxSe2 via Colloidal Synthesis and Their Catalytic Activity toward Hydrogen Evolution Reaction,ACS Nano

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Polytypic Phase Transition of Nb1–xVxSe2 via Colloidal Synthesis and Their Catalytic Activity toward Hydrogen Evolution Reaction
ACS Nano ( IF 15.8 ) Pub Date : 2022-03-04 , DOI: 10.1021/acsnano.1c10301
In Hye Kwak ₁ , Ik Seon Kwon ₁ , Getasew Mulualem Zewdie ₂ , Tekalign Terfa Debela ₂ , Seung Jae Lee ₁ , Ju Yeon Kim ₁ , Seung Jo Yoo ₃ , Jin-Gyu Kim ₃ , Jeunghee Park ₁ , Hong Seok Kang ₄

Affiliation

Polytypes of two-dimensional transition metal dichalcogenide can extend the architecture and application of nanostructures. Herein, Nb_1–xV_xSe₂ alloy nanosheets in the full composition range (x) were synthesized by a colloidal reaction. At x = 0.1–0.3, a phase transition occurred from various hexagonal (three 2H and one 4H types) phase NbSe₂ to an atomically homogeneous 1T phase VSe₂. Density functional theory calculations also revealed a polytypic phase transition at x = 0.3, which was shifted close to 0 in the presence of Se vacancies. Furthermore, the calculations validate favorable formation of Se vacancies at the phase transition. The sample at x = 0.3 exhibited enhanced electrocatalytic activity toward the hydrogen evolution reaction (HER) in 0.5 M H₂SO₄. The Gibbs free energy indicates that the catalytic HER performance is correlated with the active Se vacancy sites of polytypic structures.

中文翻译：

Nb1-xVxSe2 胶体合成的多型相变及其对析氢反应的催化活性

二维过渡金属二硫属化物的多型可以扩展纳米结构的结构和应用。在此，通过胶体反应合成了全成分范围 ( x ) 的Nb _{1– x} V _x Se _{2合金纳米片。}在x = 0.1–0.3 时，从各种六方（三种 2H 和一种 4H 类型）相 NbSe ₂到原子均匀的 1T 相 VSe ₂发生相变。密度泛函理论计算还揭示了x处的多型相变= 0.3，在存在 Se 空位的情况下接近 0。此外，计算验证了相变时硒空位的有利形成。x = 0.3处的样品在 0.5 MH ₂ SO ₄中对析氢反应 (HER) 表现出增强的电催化活性。Gibbs自由能表明催化HER性能与多型结构的活性Se空位位点相关。

更新日期：2022-03-04

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