Long timescale molecular dynamics simulations of carboxylic acid-modified anatase TiO2(101)-water interfaces using ab-initio deep neural network potentials

IF 2.1 4区 化学 Q3 CHEMISTRY, PHYSICAL Surface Science Pub Date : 2024-09-01 DOI:10.1016/j.susc.2024.122595
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Abstract

Carboxylic acid-modified anatase TiO2-water interfaces are widely relevant, yet understanding of their molecular scale structure is limited. To help improve this understanding, we here construct a deep neural network potential (DP) that accurately represents the potential energy surface of the formic (FA) and acetic acid (AA)-covered anatase TiO2(101) (A101) interfaces with water predicted by Density Functional Theory (DFT) with the SCAN exchange–correlation functional. Long time-scale (ns) Molecular Dynamics simulations employing such DP provide insight into the hydration structure at the interface, showing how the water density profile and radial distribution functions depend on the coverage and adsorption configurations of the acids. The developed model sets the stage for estimating the adsorption energetics of these small carboxylic acids on the A101 surface in an aqueous environment.

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利用非原位深度神经网络势能对羧酸改性锐钛矿 TiO2(101)- 水界面进行长时间尺度分子动力学模拟
羧酸改性锐钛矿二氧化钛-水界面具有广泛的相关性,但人们对其分子尺度结构的了解却很有限。为了帮助加深对这一问题的理解,我们在此构建了一个深度神经网络势能(DP),该势能精确地表示了甲酸(FA)和乙酸(AA)覆盖的锐钛矿二氧化钛(101)(A101)与水界面的势能面,该势能面是密度泛函理论(DFT)用 SCAN 交换相关函数预测的。利用这种 DP 进行的长时间尺度(ns)分子动力学模拟深入揭示了界面的水合结构,显示了水密度曲线和径向分布函数如何依赖于酸的覆盖和吸附构型。所建立的模型为估算这些小羧酸在水环境中 A101 表面的吸附能奠定了基础。
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来源期刊
Surface Science
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.
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