密度泛函理论
氨
催化作用
氨生产
计算化学
化学
物理化学
热力学
材料科学
可靠性(半导体)
物理
有机化学
功率(物理)
作者
Andrew J. Medford,Jess Wellendorff,Aleksandra Vojvodić,Felix Studt,Frank Abild‐Pedersen,Karsten W. Jacobsen,Thomas Bligaard,Jens K. Nørskov
出处
期刊:Science
[American Association for the Advancement of Science]
日期:2014-07-10
卷期号:345 (6193): 197-200
被引量:359
标识
DOI:10.1126/science.1253486
摘要
We introduce a general method for estimating the uncertainty in calculated materials properties based on density functional theory calculations. We illustrate the approach for a calculation of the catalytic rate of ammonia synthesis over a range of transition-metal catalysts. The correlation between errors in density functional theory calculations is shown to play an important role in reducing the predicted error on calculated rates. Uncertainties depend strongly on reaction conditions and catalyst material, and the relative rates between different catalysts are considerably better described than the absolute rates. We introduce an approach for incorporating uncertainty when searching for improved catalysts by evaluating the probability that a given catalyst is better than a known standard.
科研通智能强力驱动
Strongly Powered by AbleSci AI