Coordination engineering of single-atom Ruthenium in 2D MoS2 for enhanced hydrogen evolution

IF 7.6 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Chemical Science Pub Date : 2024-09-09 DOI:10.1039/d4sc04905e

Dong Guo, Xiong-Xiong Xue, Menggai Jiao, Jinhui Liu, Tian Wu, Xiandi Ma, Die Lu, Rui Zhang, Shaojun Zhang, Gonglei Shao, Zhen Zhou

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Abstract

This study investigates the enhancement of catalytic activity in single-atom catalysts (SACs) through coordination engineering. By introducing non-metallic atoms (X = N, O, or F) into the basal plane of MoS2 via defect engineering and subsequently anchoring hetero-metallic Ru atoms, we created 10 types of non-metal-coordinated Ru SACs (Ru-X-MoS2). Computations indicate that non-metal atom X significantly modifies the electronic structure of Ru, optimizing the hydrogen evolution reaction (HER). Across acidic, neutral, and alkaline electrolytes, Ru-X-MoS2 catalysts exhibit significantly improved HER performance compared with Ru-MoS2, even surpassing commercial Pt/C catalysts. Among these, the Ru-O-MoS2 catalyst, characterized by its asymmetrically coordinated O2-Ru-S1 active sites, demonstrates the most favorable electrocatalytic behavior and exceptional stability across all pH ranges. Consequently, single-atom coordination engineering presents a powerful strategy for enhancing SAC catalytic performance, with promising applications in various fields.

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二维 MoS2 中单原子钌的配位工程，促进氢气进化

本研究探讨了如何通过配位工程提高单原子催化剂（SAC）的催化活性。通过缺陷工程将非金属原子（X = N、O 或 F）引入 MoS2 基底面，然后锚定杂金属 Ru 原子，我们创建了 10 种非金属配位 Ru SACs（Ru-X-MoS2）。计算表明，非金属原子 X 显著改变了 Ru 的电子结构，优化了氢进化反应（HER）。与 Ru-MoS2 相比，在酸性、中性和碱性电解质中，Ru-X-MoS2 催化剂的氢进化性能都有显著提高，甚至超过了商用 Pt/C 催化剂。其中，Ru-O-MoS2 催化剂以其不对称配位的 O2-Ru-S1 活性位点为特征，在所有 pH 值范围内都表现出最有利的电催化行为和优异的稳定性。因此，单原子配位工程是提高 SAC 催化性能的有力策略，在各个领域都有广阔的应用前景。

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

Chemical Science CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

14.40

自引率

4.80%

发文量

1352

审稿时长

2.1 months

期刊介绍： Chemical Science is a journal that encompasses various disciplines within the chemical sciences. Its scope includes publishing ground-breaking research with significant implications for its respective field, as well as appealing to a wider audience in related areas. To be considered for publication, articles must showcase innovative and original advances in their field of study and be presented in a manner that is understandable to scientists from diverse backgrounds. However, the journal generally does not publish highly specialized research.

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