Electronic tuning of MoS2 nanosheets by Ag atoms doping for efficient hydrogen evolution reaction

IF 7.8 2区环境科学与生态学 Q1 ENGINEERING, CHEMICAL

Process Safety and Environmental Protection Pub Date : 2025-09-25 DOI:10.1016/j.psep.2025.107911

Xiang Liu , Hongjie Zhu , Rui Lu , Hongsen Wei , Huijie Sun , Yumo Wang , Ailing Zhang , Kexin Lv , Lei Zhang , Haibin Zhang , Hengcheng Wan

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引用次数: 0

Abstract

Exploring efficient and economical electrocatalysts for hydrogen evolution reaction (HER) is of great significance from water splitting on an industrial scale. The electronic configuration holds a crucial role in the activity of catalyst toward HER. Herein, we possess MoS₂ nanosheets with Ag atoms doping artificially, in which Ag atoms optimize the electronic structure and enhance the electrical conductivity of pristine MoS₂. Density functional theory (DFT) calculations show that Ag doping introduces gap states near EF, reducing the band gap and promoting degenerate behavior, and introduces evident active sites. As a result, Ag doped MoS₂ nanosheets (Ag-MoS₂) display a superior HER performance with a low overpotential of 137 mV at the current density of 10 mA/cm² and a Tafel slope of 63 mV/dec in 1 M KOH. This work offers a promising strategy for developing effective electrocatalyst, which is not limited to doping Ag to a metal sulfide.

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银原子掺杂二硫化钼纳米片的电子调谐及高效析氢反应

探索高效、经济的析氢反应电催化剂对于实现工业规模的水裂解具有重要意义。电子构型对催化剂的she活性起着至关重要的作用。本文制备了人工掺杂银原子的MoS2纳米片，银原子优化了原始MoS2的电子结构，提高了其导电性。密度泛函理论（DFT）计算表明，Ag掺杂在EF附近引入了间隙态，减小了带隙，促进了简并行为，并引入了明显的活性位点。结果表明，Ag掺杂的MoS2纳米片（Ag-MoS2）在电流密度为10 mA/cm2时的过电位为137 mV，在1 M KOH下的Tafel斜率为63 mV/dec，具有优异的HER性能。这项工作为开发有效的电催化剂提供了一个有前途的策略，它不局限于将银掺杂到金属硫化物中。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Process Safety and Environmental Protection 环境科学-工程：化工

CiteScore

11.40

自引率

15.40%

发文量

929

审稿时长

8.0 months

期刊介绍： The Process Safety and Environmental Protection (PSEP) journal is a leading international publication that focuses on the publication of high-quality, original research papers in the field of engineering, specifically those related to the safety of industrial processes and environmental protection. The journal encourages submissions that present new developments in safety and environmental aspects, particularly those that show how research findings can be applied in process engineering design and practice. PSEP is particularly interested in research that brings fresh perspectives to established engineering principles, identifies unsolved problems, or suggests directions for future research. The journal also values contributions that push the boundaries of traditional engineering and welcomes multidisciplinary papers. PSEP's articles are abstracted and indexed by a range of databases and services, which helps to ensure that the journal's research is accessible and recognized in the academic and professional communities. These databases include ANTE, Chemical Abstracts, Chemical Hazards in Industry, Current Contents, Elsevier Engineering Information database, Pascal Francis, Web of Science, Scopus, Engineering Information Database EnCompass LIT (Elsevier), and INSPEC. This wide coverage facilitates the dissemination of the journal's content to a global audience interested in process safety and environmental engineering.