Enhancing catalytic efficiency: InSe quantum dots’ role in hydrogen evolution reaction

IF 4.1 3区化学 Q1 CHEMISTRY, ANALYTICAL Journal of Electroanalytical Chemistry Pub Date : 2024-11-21 DOI:10.1016/j.jelechem.2024.118806

Mahmoud A.S. Sakr , Hazem Abdelsalam , Ghada M Abdelrazek , Nahed H. Teleb , Omar H. Abd-Elkader , Yushen Liu , Qinfang Zhang

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Abstract

This study investigates the structural, electronic, and adsorption properties of InSe quantum dots. We focus on hydrogen atom adsorption and its implications on quantum stability chemical parameters and the hydrogen evolution reaction (HER). Optimized structures reveal distinct atomic interactions post-H adsorption, affecting bond lengths, dihedral angles, and bond angles. Adsorption energies confirm spontaneous H-adsorption across various sites, highlighting preferences for specific interactions. Electronic properties analysis showcases significant shifts in energy levels, energy gaps, and chemical parameters following H-atom adsorption, indicating a transition towards more insulating states. The catalytic performance for HER is assessed through calculated free energy changes (ΔG), demonstrating superior catalytic activity. Comparison with a Pt catalyst underscores the potential of these quantum dots as efficient HER catalysts. For instance, the ΔG value decreases to 0.005 eV in InSe-quantum dots passivated with F- and H-atoms at the edges. These findings contribute to understanding the role of InSe quantum dots in enhancing the HER reaction, offering insights for potential application in electrocatalysis and energy conversion.

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提高催化效率：铟硒量子点在氢进化反应中的作用

本研究探讨了 InSe 量子点的结构、电子和吸附特性。我们重点关注氢原子吸附及其对量子稳定性化学参数和氢进化反应（HER）的影响。优化后的结构揭示了氢吸附后独特的原子相互作用，影响了键长、二面角和键角。吸附能证实了不同位点的自发氢吸附，突出了对特定相互作用的偏好。电子特性分析表明，H 原子吸附后，能级、能隙和化学参数发生了显著变化，表明向更绝缘的状态过渡。通过计算自由能变化 (ΔG)，对 HER 的催化性能进行了评估，结果表明该催化剂具有卓越的催化活性。与铂催化剂的比较凸显了这些量子点作为高效 HER 催化剂的潜力。例如，在边缘用 F 原子和 H 原子钝化的 InSe 量子点中，ΔG 值降至 0.005 eV。这些发现有助于理解 InSe 量子点在增强 HER 反应中的作用，为其在电催化和能量转换中的潜在应用提供了启示。

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来源期刊

Journal of Electroanalytical Chemistry 化学-电化学

CiteScore

7.80

自引率

6.70%

发文量

912

审稿时长

2.4 months

期刊介绍： The Journal of Electroanalytical Chemistry is the foremost international journal devoted to the interdisciplinary subject of electrochemistry in all its aspects, theoretical as well as applied. Electrochemistry is a wide ranging area that is in a state of continuous evolution. Rather than compiling a long list of topics covered by the Journal, the editors would like to draw particular attention to the key issues of novelty, topicality and quality. Papers should present new and interesting electrochemical science in a way that is accessible to the reader. The presentation and discussion should be at a level that is consistent with the international status of the Journal. Reports describing the application of well-established techniques to problems that are essentially technical will not be accepted. Similarly, papers that report observations but fail to provide adequate interpretation will be rejected by the Editors. Papers dealing with technical electrochemistry should be submitted to other specialist journals unless the authors can show that their work provides substantially new insights into electrochemical processes.