Generation of highly reactive oxygen species on metal-supported MgO(100) thin films

文献情報

出版日 2016-08-17

DOI 10.1039/C6CP03236B

インパクトファクター 3.676

著者

Zhenjun Song, Jing Fan, Yueyue Shan, Alan Man Ching Ng, Hu Xu

原文を見る

要旨

The formation of highly reactive oxygen species (ROS) on metal oxide surfaces has attracted considerable interest due to their diverse applications. In this work, we have performed density functional theory calculations to investigate the co-adsorption of oxygen and water on ultrathin MgO(100) films deposited on a Mo(100) substrate. We reveal that molecular oxygen can be completely decomposed stepwise with the assistance of water. Consequently, a series of highly ROS including superoxide, hydroperoxide, hydroxyl and single oxygen adatoms are formed on Mo(100) supported MgO(100) thin films. The reaction barriers accompanied by the generation of ROS are reported, and the influence of the thickness of MgO(100) films is also discussed. The promising routes to produce these species provide valuable information to understand the importance of synergy effects between the substrate, the co-adsorbed species, and the film thickness in multiphase catalyst design.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.