Electrocatalytic Activity of Post Nb-Doped 2D MoSe2 TMD Toward Highly Effective H2 Evolution Reaction

IF 3.9 3区 化学 Q2 CHEMISTRY, PHYSICAL
ChemCatChem Pub Date : 2025-05-31 DOI:10.1002/cctc.202500157
Vikash Kumar, Himani Joshi, Naveen Sharma, Srimanta Pakhira
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Abstract

Designing highly efficient electrocatalysts for various chemical reactions is an important research area in advanced science and technology. The electrocatalyst is essential for the H2 evolution reaction (HER) in order to efficiently lower the reaction energy barriers and produce hydrogen. To date, platinum (Pt)-based catalysts have shown the best performance toward HER due to the optimum hydrogen adsorption energy. However, the expensive, low abundance, and scarcity of Pt-based catalysts limit their commercialization. Therefore, it is necessary to find out precious Pt-free electrocatalysts with low potential reaction barriers. 2D transition metal dichalcogenides (TMDs) have proven to be suitable electrocatalysts for HER. In the present study, we deployed the hybrid DFT method to compute the electrocatalytic performance and evaluate the electronic properties of the 2D monolayer Nb-MoSe2 material for H2 evolution. To investigate the electrocatalysis of the subject material, we have computationally designed a nonperiodic molecular cluster model system Nb1Mo9Se21 which illustrates both the Mo-/Nb-edges (100) and Se-edges (010) of the 2D monolayer Nb-MoSe2. The reaction barriers for H*-migration, Heyrovsky, and Tafel transition states (TSs) are 20.63 kcal mol−1, 6.64 kcal mol−1, and 8.91 kcal mol−1, respectively, computed by using the polarizable continuum (PCM) solvation method. The present research demonstrates that the 2D monolayer Nb-MoSe2 follows the Volmer–Heyrovsky reaction mechanism during the HER. The low reaction barrier, high turnover frequency (TOF), and low Tafel slope during the hydrogen formation confirm that the 2D monolayer Nb-MoSe2 proves to be a good electrocatalyst for the HER.

Abstract Image

铌掺杂后二维MoSe2 TMD对高效析氢反应的电催化活性
为各种化学反应设计高效的电催化剂是现代科学技术的重要研究领域。电催化剂是析氢反应(HER)有效降低反应能垒和产氢的关键。迄今为止,铂基催化剂由于具有最佳的氢吸附能而在HER中表现出最好的性能。然而,pt基催化剂的昂贵、低丰度和稀缺性限制了其商业化。因此,有必要寻找具有低反应势垒的贵重无铂电催化剂。二维过渡金属二硫族化合物(TMDs)已被证明是一种合适的电催化剂。在本研究中,我们采用混合DFT方法计算了二维单层Nb-MoSe2材料的电催化性能,并评估了其析氢的电子性质。为了研究该材料的电催化作用,我们通过计算设计了一个非周期分子簇模型系统Nb1Mo9Se21,该模型系统同时描述了二维单层Nb-MoSe2的Mo-/ nb -edge(100)和se -edge(010)。用可极化连续体(PCM)溶剂化方法计算得到H*迁移态、Heyrovsky态和Tafel态的反应势垒分别为20.63、6.64和8.91 kcal mol - 1。本研究表明,二维单层Nb-MoSe2在HER过程中遵循Volmer-Heyrovsky反应机制。低反应势垒、高转换频率(TOF)和低Tafel斜率在氢气生成过程中证实了二维单层Nb-MoSe2是一种良好的电催化剂。
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来源期刊
ChemCatChem
ChemCatChem 化学-物理化学
CiteScore
8.10
自引率
4.40%
发文量
511
审稿时长
1.3 months
期刊介绍: With an impact factor of 4.495 (2018), ChemCatChem is one of the premier journals in the field of catalysis. The journal provides primary research papers and critical secondary information on heterogeneous, homogeneous and bio- and nanocatalysis. The journal is well placed to strengthen cross-communication within between these communities. Its authors and readers come from academia, the chemical industry, and government laboratories across the world. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies, and is supported by the German Catalysis Society.
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