密度泛函理论
材料科学
空位缺陷
氢
分解水
氧气
吞吐量
结合能
钙钛矿(结构)
趋同(经济学)
化学物理
热力学
计算化学
原子物理学
催化作用
凝聚态物理
结晶学
化学
物理
计算机科学
有机化学
经济
生物化学
经济增长
光催化
无线
电信
作者
Bianca Baldassarri,Jiangang He,Xueren Qian,Emanuela Mastronardo,Sean Griesemer,Sossina M. Haile,Chris Wolverton
出处
期刊:Physical Review Materials
[American Physical Society]
日期:2023-06-07
卷期号:7 (6)
被引量:2
标识
DOI:10.1103/physrevmaterials.7.065403
摘要
The computation of the oxygen vacancy formation energy using density functional theory is a critical factor in applications like solar thermochemical hydrogen production. However, when we calculate it using structures that are dynamically unstable, results in artificially reduced values and lack of convergence with cell size. By comparing the calculated values with experimental data, the authors can clearly see the importance of using dynamically stable structures for accurate calculations. This comparison also validates the reliability of density functional theory calculations. Furthermore, using a high-throughput approach, the authors perform such calculations to identify new candidates for solar thermochemical hydrogen production among ABO${}_{3}$ perovskite materials, demonstrating the striong influence of B-site cations on the oxygen vacancy formation energy.
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