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Oxygen Overlayers on Pd(111) Studied by Density Functional Theory †

✍ Scribed by Todorova, Mira; Reuter, Karsten; Scheffler, Matthias

Book ID
121354091
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
263 KB
Volume
108
Category
Article
ISSN
0022-3654

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Selective oxidation of styrene on an oxy
Selective oxidation of styrene on an oxygen-adsorbed Au(111): A density functional theory study
✍ Li-Qin Xue; Xian-Yong Pang; Gui-Chang Wang 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 389 KB

## Abstract The reaction mechanism for the styrene selective oxidation on the oxygen preadsorbed Au(111) surface has been studied by the density functional theory calculation with the periodic slab model. The calculated results showed that the process of reaction includes two steps: forming the oxa