在量子化学计算的指导下，科学家们设计并测试了一种新的单原子催化剂（single atom catalyst），这种催化剂能以100%的效率将丙烷转化为丙烯，几乎不会因焦化（coking）而失活。如果工业界采用这种催化剂，可以节省数十亿美元，阻止数百万吨二氧化碳排放到大气中。

Scientists can predict and design single atom catalysts for important chemical reactions

Scientists can predict and design single atom catalysts for important chemical reactions -- ScienceDaily

1. Ryan T. Hannagan, Georgios Giannakakis, Romain Réocreux, Julia Schumann, Jordan Finzel, Yicheng Wang, Angelos Michaelides, Prashant Deshlahra, Phillip Christopher, Maria Flytzani-Stephanopoulos, Michail Stamatakis, E. Charles H. Sykes. First-principles design of a single-atom–alloy propane dehydrogenation catalyst. Science, 2021; 372 (6549): 1444 DOI: 10.1126/science.abg8389