@article{Chang2011, 
author = {Chun-Ran Chang and Yang-Gang Wang and Jun Li},
title = {Theoretical Investigations of the Catalytic Role of Water in Propene Epoxidation on Gold Nanoclusters: A HydroperoxylMediated Pathway},
year = {2011},
journal = {Nano Research},
volume = {4},
number = {1},
pages = {131-142},
keywords = {Gold nanocluster, propene epoxidation, hydroperoxyl radical, density functional theory},
url = {https://www.sciopen.com/article/10.1007/s12274-010-0083-8},
doi = {10.1007/s12274-010-0083-8},
abstract = {We report a comprehensive theoretical investigation of the catalytic reaction mechanisms of propene epoxidation on gold nanoclusters using density functional theory (DFT). We have shown that water acts as a catalytic promoter for propene epoxidation on gold catalysts. Even without reducible supports, hydroperoxyl (OOH) and hydroxyl (OH) radicals are readily formed on small-size gold clusters from co-adsorbed H2O and O2, with energy barriers as low as 4-6 kcal/mol (1 cal = 4.186 J). Propene epoxidation occurs easily through reactions between C3H6 and the weakened O-O bond of the OOH radicals on the surfaces of gold clusters.}
}