电解制氢中NiO/MoS2电极与KOH溶液界面动力学的计算研究

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-04-22 DOI:10.1016/j.molliq.2025.127641

Jianping Zeng , Haibo Yang , Mingyue Li , Chuanlin Xu , Yunwang Shi , Zhengyang Huo , Qingyang Huang , Yong Dai , Song Chen

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引用次数: 0

摘要

高效、经济的水裂解催化剂是氢基能源技术的关键。在碱性介质中开发非贵金属氢转化催化剂是迫切需要的，但仍然是一个巨大的挑战。采用超薄NiO/MoS2催化剂可以提高氢水解效率，但电催化体系中NiO/MoS2电极表面与碱性电解质溶液的相互作用制约了制氢效率，其相互作用机理尚不明确。本研究利用Materials Studio软件对不同比例（0:4、1:1、1:2、1:3）的KOH溶液（aq）与NiO/MoS2复合电极表面的相互作用进行了建模，并采用分子动力学（MD）方法进行了模拟，旨在了解这些组分之间的相互作用模式。主要目的是为电解水制氢中NiO/MoS2电催化剂的研究与开发奠定理论基础。结果表明，在298 K时，aq与不同比例的NiO - MoS2复合电极之间的相互作用表现为相互吸引。相互作用能的绝对值依次为：NiO/MoS2 (1:3) >；二硫化钼祝辞NiO/MoS2 (1:2) >；NiO /二硫化钼(1:1)。与其他比例相比，NiO/MoS2（1:3）体系中的K+和OH−离子明显减少。结果表明，KOH溶液与NiO/MoS2的相互作用抑制了K+和OH−离子的畅通运动。径向分布函数（RDF）分析表明，在各种复合电极体系中，K+和OH−离子与水分子结合，特别是在短距离内。相反，它们的非成键效应在长程区域不明显。在研究条件中，K+与NiO/MoS2（1:3）表面的成键和非成键相互作用最弱。结果表明：aq与NiO/MoS2之间存在成键和非成键相互作用，主要以成键方式提供。这些发现有助于细致入微地理解NiO与MoS2比例的变化如何影响键合特性和界面离子或水的超分子组织。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Computational investigation of the interfacial dynamics between NiO/MoS2 electrode and KOH solution in electrolytic hydrogen production

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Computational investigation of the interfacial dynamics between NiO/MoS2 electrode and KOH solution in electrolytic hydrogen production

Efficient and economical catalysts for water splitting are key factors in hydrogen-based energy technologies. The development of non-precious metal hydrogen conversion catalysts in alkaline media is much needed, but remains a great challenge. Using ultra-thin NiO/MoS₂ catalyst, the efficiency of hydrogen hydrolysis can be improved, however, the interaction between NiO/MoS₂ electrode surface and alkaline electrolyte solution in electrocatalytic system restricts the efficiency of hydrogen production, and the interaction mechanism is still elusive. In this study, Materials Studio software was employed to model the interaction between KOH solution (aq) and NiO/MoS₂ composite electrode surfaces with different ratios (0:4, 1:1, 1:2, 1:3) and to simulate with molecular dynamics (MD) method, aiming to discern the interaction patterns between these components. The primary objective is to lay a theoretical foundation for the research and development of NiO/MoS₂ electrocatalysts in the hydrogen production by electrolytic water.

The results showed at 298 K, the interaction between aq and composite electrodes comprising varying proportions of NiO to MoS₂ is characterized by mutual attraction. The interaction energy’s absolute value follows the sequence: NiO/MoS₂ (1:3) > MoS₂ > NiO/MoS₂ (1:2) > NiO/MoS₂ (1:1). K⁺ and OH⁻ ions within the NiO/MoS₂ (1:3) system are markedly reduced in comparison to other ratios. The findings revealed that the interaction between KOH solution and NiO/MoS₂ inhibits the unimpeded movement of K⁺ and OH⁻ ions. Radial distribution function (RDF) analysis revealed that K⁺ and OH⁻ ions bond with water molecules in various composite electrode systems, particularly within short distances. Conversely, their non-bonding effects are not obvious in the long-range region. K⁺ exhibits the weakest bonding and non-bonding interaction with the NiO/MoS₂ (1:3) surface among the studied conditions. The results indicated that there are bonding and non-bonding interactions between aq and NiO/MoS₂, which are mainly provided by bonding. These findings contribute to a nuanced understanding of how variations in the NiO to MoS₂ ratio influence both bonding characteristics and the supramolecular organization of interfacial ions or water species.

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.