2020年5月20日 · Herein, we combine electrochemical measurements, operando X-ray scattering and absorption spectroscopy, and density functional theory (DFT) calculations to elucidate the catalytically active...

2025年3月1日 · In this work, grand-canonical density functional theory (GC-DFT), which fully accounts for surface coverage and potential effects, was employed to evaluate the reactivity of the oxygen evolution reaction (OER) on 3d transition metal-doped RuO 2 (M−RuO 2, M: Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) catalysts. To determine the most stable surface ...

2021年7月15日 · Using density functional theory (DFT) calculations, a theoretical study of the OER electrocatalyst was conducted with three types of IrO 2 bulk-like surface structures: nanowires, nanospheres and nanotubes. The electron transfer and distribution between adjacent Ir and O atoms were evaluated using Mulliken charge analysis.

2021年3月11日 · Density functional theory (DFT) simulations of the oxygen evolution reaction (OER) are considered essential for understanding the limitations of water splitting. Most DFT calculations of the OER use an acidic reaction mechanism and the standard hydrogen electrode (SHE) as reference electrode.

2024年1月2日 · An advanced method that combines density functional theory (DFT) and machine learning (ML) has been employed in this study to investigate the adsorption free energies of adsorbates on hundreds of potential catalysts, with the aim of screening for catalysts that are highly active for the ORR and OER.

通过DFT计算，研究人员可以模拟和预测材料在OER过程中的电子结构、反应活性、吸附能力等关键性质。 这些计算可以帮助科学家设计和优化催化剂，提高其在氧气演化反应中的效率和稳定性。 因此，DFT计算为理解和改进OER过程中的催化材料提供了重要的理论指导。 下面通过两篇文献介绍DFT计算在OER研究中的应用。 1.Adv. Funct. Mater：等离子体辅助形成 氧缺陷镍钴氧化物 / 镍钴氮异质结构，提高 ORR/OER 活性，制造高耐久性 全固态锌-空气电池. 第一作者：Yubing …

2 天之前 · npj Computational Materials - GAPF-DFT: A graph-based alchemical perturbation density functional theory for catalytic high-entropy alloys ... (CO 2-RR) 2,3, oxygen evolution reaction (OER) 4,5 ...

4 天之前 · It should be noted that Co and Fe can be easily oxidized to the oxyhydroxide phase during the OER (Supplementary Fig. 29), and DFT and AIMD simulations based on the FeOOH/CoOOH model verify the ...

2024年3月10日 · 韩国顺天乡大学Hwanyeol Park教授和汉阳大学Ho Jun Kim教授等人设计了一种高效的高通量筛选方法，通过密度泛函理论(DFT)计算和机器学习算法，在酸性条件下为高性能析氧反应(OER)催化剂寻找稳定的过渡金属氧化物｡

2023年3月24日 · OER机制涉及中间体的吸附和解吸，即OHads→Oads→OOHads→O2ads过程(吸附产物演化机制，AEM)。在碱性和酸性介质中，OER机制包括四个步骤(公式1到12)(每个步骤都与一个电子耦合)，并涉及多个中间产物(OHads, Oads, OOHads和O2ads)。