由Janus NbSSe单层支撑的过渡金属原子对整体水分解和氧还原的计算研究

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-09-23 DOI:10.1016/j.cplett.2025.142432

Wenjing Hu, Aiyu Yang, Caixia Zhong, Xingxing Yu

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引用次数: 0

摘要

过渡金属（TM）原子锚定的NbSSe （TM@NbSSe）单层膜具有优异的稳定性。Nb@NbSSe单层膜的|ΔG H|仅为0.003 eV，可作为Pt催化剂的替代品。Nb@NbSSe的i0最高，为−0.33 A/cm2。Pd@NbSSe单层膜可以作为OER/ORR的双功能催化剂，其ηOER/ηORR为0.42/0.22 V； Pt@NbSSe单层膜可以作为HER/ or的双功能催化剂，其ηHER/ηORR为0.09/0.47 V。根据尺度关系，建立火山图和等高线图，描述火山活动趋势。d带中心和氧化态揭示了OER和ORR性能的来源。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Transition metal atoms supported by Janus NbSSe monolayer for overall water splitting and oxygen reduction: A computational study

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Transition metal atoms supported by Janus NbSSe monolayer for overall water splitting and oxygen reduction: A computational study

Transition metal (TM) atom anchored NbSSe (TM@NbSSe) monolayers show excellent stability. The |ΔG_⁎H| of Nb@NbSSe monolayers is only 0.003 eV, which can be alternatives of Pt catalyst. Besides, Nb@NbSSe exhibits the highest i₀ of −0.33 A/cm². Pd@NbSSe monolayer can work as a bifunctional catalyst for OER/ORR, exhibiting η^OER/η^ORR of 0.42/0.22 V, while Pt@NbSSe can be excellent bifunctional catalyst for HER/OER, with η^HER/η^ORR of 0.09/0.47 V. Volcano plots and contour maps were built to describe the activity trend based on the scaling relationship. d band center and oxidation state were employed to disclose the origin of OER and ORR performance.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.