金红石型氧化物用于氧析出催化的稳定性：从机理解析到新描述符
The Stability of Rutile Oxides for Oxygen Evolution Catalysis: From Mechanistic Understanding to New Descriptors
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中文总结 AI 辅助
本研究通过计算分析金红石型IrO₂与RuO₂的金属-氧键强度，揭示二者稳定性差异的电子起源，利用晶体轨道衍生的电子描述符区分键的共价与离子贡献，为氧析出催化的稳定性研究提供新视角。
中文摘要 AI 辅助
聚合物电解质水电解被视为绿色制氢的关键技术，二氧化铱（IrO₂）是这类电池阳极氧析出反应（OER）的基准电催化剂。然而铱的稀缺性和成本促使人们寻找耐用且性价比高的替代品，或大幅降低铱负载量。二氧化钌（RuO₂）虽具有相当的活性，但其实际应用受限于稳定性逊于IrO₂。本计算研究分析了体相IrO₂和RuO₂中的金属-氧键强度，以阐明二者稳定性差异的电子起源。通过对比体相金红石型IrO₂、RuO₂及选定MO₂体系的电子结构，该研究利用晶体轨道衍生的电子描述符，区分了金属-氧键中的共价和离子贡献。
英文摘要
Polymer electrolyte water electrolysis is considered as a pivotal technology for green hydrogen production. Iridium dioxide (IrO2) serves as the benchmark electrocatalyst for the anodic oxygen evolution reaction (OER) in these cells. However, the scarcity and cost of iridium drives efforts to find durable and cost-effective replacements or drastically reduce the iridium loading. While ruthenium dioxide (RuO2) offers comparable activity, its practical utility is impacted by its stability being inferior to IrO2. The presented computational study analyzes the metal-oxygen bond strengths in bulk IrO2 and RuO2 to provide insights into the electronic origins of their differing stabilities. Through a comparative analysis of the electronic structure of bulk rutile IrO2, RuO2, and selected MO2 systems, it is able to discriminate the covalent and ionic contributions to the metal-oxygen bond using crystal-orbital-derived electronic descriptors.
