Generation of Nano-Catalyst Particles by Spinodal Nano-Decomposition in Perovskite

Band-gap engineering in AB(O$_x$S$_{1-x}$)$_{3}$ perovskite oxysulfides: A route to strongly polar materials for photocatalytic water splitting

Polar heterogeneous photocatalysts were shown to lead to enhanced charge-carrier separation that results in superior activity for example for photocatalytic water splitting. Promising photocatalyst materials such as oxynitrides can be rendered polar by epitaxial strain, which however also increases their band gap, making them unsuitable for visible light absorption. This suggests a trade-off between small band gaps and polar distortions - both being crucial for the catalyst's efficiency. In this paper we investigate, using density functional theory calculations, the suitability of strained AB(…

高熵钙钛矿作为无助催化剂水分解的新型光催化剂

High-entropy perovskites as new photocatalysts for cocatalyst-free water splitting

本研究提出三种新型高熵钙钛矿作为无助催化剂光催化剂，通过构型熵等参数设计，实现无需辅助催化剂的产氢，证实其在光催化水分解中的潜力。

使用机器学习方法将钙钛矿和镧系元素丰富度的稳定性与分子几何结构联系起来

Linking stability with molecular geometries of perovskites and lanthanide richness using machine learning methods

本文采用数据驱动方法，基于Li, Jacobs, and Morgan数据集，利用机器学习工具进行非参数回归、LFA和PCA分析及特征筛选，研究ABO3型钙钛矿材料稳定性、分子几何结构与镧系元素丰富度的关系。

KOH生长BaNiO3晶体中的隐藏氢氧化物：与其催化行为的潜在联系

Hidden Hydroxides in KOH-Grown BaNiO3 Crystals: A Potential Link to Their Catalytic Behavior

本研究揭示KOH熔盐法生长的BaNiO3晶体实为含氢氧化物形式，解释了其与高压陶瓷合成样品磁性质差异，并暗示湿法制备的六方钙钛矿氧化物可能普遍存在氢氧根，为OER催化机制提供新视角。

Material Discovery and Design Principles for Stable, High Activity Perovskite Cathodes for Solid Oxide Fuel Cells

Critical to the development of improved solid oxide fuel cell (SOFC) technology are novel compounds with high oxygen reduction reaction (ORR) catalytic activity and robust stability under cathode operating conditions. Approximately 2145 distinct perovskite compositions are screened for potential use as high activity, stable SOFC cathodes, and it is verified that the screening methodology qualitatively reproduces the experimental activity, stability, and conduction properties of well-studied cathode materials. The calculated oxygen p-band center is used as a first principle-based descriptor of …

Predicting the thermodynamic stability of perovskite oxides using machine learning models

Perovskite materials have become ubiquitous in many technologically relevant applications, ranging from catalysts in solid oxide fuel cells to light absorbing layers in solar photovoltaics. The thermodynamic phase stability is a key parameter that broadly governs whether the material is expected to be synthesizable, and whether it may degrade under certain operating conditions. Phase stability can be calculated using Density Functional Theory (DFT), but the significant computational cost makes such calculation potentially prohibitive when screening large numbers of possible compounds. In this …

单相La(XYZ)O$_{3\pmσ}$钙钛矿薄膜库的组合溅射合成：材料发现的新平台

Combinatorial sputter synthesis of single-phase La(XYZ)O$_{3\pmσ}$ perovskite thin film libraries: a new platform for materials discovery

利用反应溅射中的自组织薄膜生长效应，合成了La-Co-Mn-O和La-Co-Mn-Fe-O钙钛矿薄膜材料库，实现了在300°C以上对B位元素大范围变化的单相纯La-钙钛矿合成，为定向开发高性能电催化剂开辟了新路径。

Cu Modified SrTiO3 Perovskites Toward Enhanced Water Gas Shift Catalysis: A Combined Experimental and Computational Study

The water gas shift reaction (WGS) is important and widely applied in the production of H2. Cu modified perovskites are promising catalysts for WGS reactions in hydrogen generation. However, the structure-dependent stability and reaction pathways of such materials remain unclear. Herein, we report catalytically active Cu modified SrTiO3 (nominally SrTi1-xCuxO3) prepared by a modified polymeric precursor method. Microstructural analysis revealed a partially segregated CuO phase in the as-prepared materials. Operando X-ray diffraction and absorption spectroscopy showed the reduction of CuO into …

Self-Assembling Oxide Catalyst for Electrochemical Water Splitting

Renewable energy conversion and storage, and greenhouse gas emission-free technologies are within the primary tasks and challenges for the society. Hydrogen fuel, produced by alkaline water electrolysis is fulfilling all these demands, however the technology is economically feeble, limited by the slow rate of oxygen evolution reaction. Complex metal oxides were suggested to overcome this problem being low-cost efficient catalysts. However, the insufficient long-term stability, degradation of structure and electrocatalytic activity are restricting their utilization. Here we report on a new pero…

用于预测钙钛矿催化性质的电子结构描述符的批判性评估

A Critical Assessment of Electronic Structure Descriptors for Predicting Perovskite Catalytic Properties

本文批判性评估了O p带中心电子结构描述符在大型钙钛矿氧化物数据库中预测氧表面交换、扩散和面积比电阻的能力，发现相关性中等且受实验不确定性影响，高温和多测量子集可显著改善预测。