Insights into the interaction of nitrobenzene and the Ag(111) surface: A DFT study

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science Pub Date : 2024-08-17 DOI:10.1016/j.susc.2024.122578

Amelia K. Sweet , Sara E. Mason

引用次数: 0

Abstract

This study explores the potential of nitrobenzene as an anolyte material for nonaqueous redox flow batteries (RFBs) by theoretically examining its low-coverage adsorption behavior on neutral and charged Ag(111) model electrode surfaces. At the low coverage limit, DFT calculations show a preference for nitrobenzene to adsorb parallel to the surface, with the benzene ring and nitro group centered over HCP sites. Interactions between nitrobenzene and the surface were analyzed using induced charge density analysis, Bader charge analysis, and projected density of states (PDOS). It was found that nitrobenzene adsorbs primarily through van der Waals interactions with the surface. As nitrobenzene accumulates negative charge, the strength of adsorption diminishes. Understanding the electrode-electrolyte interface is crucial for enhancing RFB electrochemical performance, and this study sheds light on nitrobenzene's interaction with a model Ag electrode.

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深入了解硝基苯与 Ag(111) 表面的相互作用：DFT 研究

本研究通过理论研究硝基苯在中性和带电 Ag(111) 模型电极表面上的低覆盖吸附行为，探讨了硝基苯作为非水氧化还原液流电池 (RFB) 的电解质材料的潜力。在低覆盖极限时，DFT 计算显示硝基苯倾向于平行于表面吸附，苯环和硝基位于 HCP 位点的中心。利用诱导电荷密度分析、Bader 电荷分析和预测状态密度 (PDOS) 分析了硝基苯与表面之间的相互作用。研究发现，硝基苯主要通过与表面的范德华相互作用来吸附。随着硝基苯负电荷的积累，吸附强度逐渐减弱。了解电极-电解质界面对于提高 RFB 电化学性能至关重要，本研究揭示了硝基苯与模型银电极的相互作用。

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

Surface Science 化学-物理：凝聚态物理

CiteScore

3.30

自引率

5.30%

发文量

137

审稿时长

25 days

期刊介绍： Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.