二氧化钛(100)和(101)表面析氧反应的热力学和动力学分析:DFT研究

IF 2.1 4区 化学 Q3 CHEMISTRY, PHYSICAL
Felipe Marinho Fernandes , Neubi Francisco Xavier Jr , Glauco Favilla Bauerfeldt , Márcio Soares Pereira , Clarissa Oliveira da Silva
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引用次数: 0

摘要

寻找具有持续经济可行性和最小污染的替代能源势在必行,使氢成为有希望的候选燃料。本研究为TiO2上的析氧反应(OER)提供了重要的发现,并重点阐明了反应机理。密度泛函理论计算应用于催化剂的(101)和(100)表面。对过电位的应用进行了评估,(101)和(100)表面分别需要2.85和2.32 eV才能使所有反应步骤都能正常进行。0.53 eV的差异表明(100)表面的OER可能是一条有利的途径。在动力学评价中发现,在U=0.00 V条件下,(100)表面上OOH中间体的形成存在2.84 eV的附加势垒,表明(101)表面的析氧过程具有动力学偏好。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Thermodynamic and kinetic analysis of the oxygen evolution reaction on TiO2 (100) and (101) surfaces: A DFT study

Thermodynamic and kinetic analysis of the oxygen evolution reaction on TiO2 (100) and (101) surfaces: A DFT study
The search for alternative energy sources with sustained economic viability and minimal pollution is imperative, making hydrogen a promising candidate as a fuel. This work provides important findings on the Oxygen Evolution Reactions (OER) on TiO2, with a focus on elucidating the reaction mechanisms. Density Functional Theory calculations were applied on both the (101) and (100) surfaces of the catalyst. The application of overpotentials was evaluated, with 2.85 and 2.32 eV required for (101) and (100) surface, respectively, for all reaction steps to be exergonic. The 0.53 eV difference suggests a potentially favorable pathway for the OER on the (100) surface. When evaluating the kinetics, an additional barrier of 2.84 eV under the U=0.00 V condition on the (100) surface is found for the formation of the OOH intermediate, suggesting the kinetics preference for the oxygen evolution process on the (101) surface.
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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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