| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9614787 | Journal of Molecular Catalysis A: Chemical | 2005 | 9 Pages |
Abstract
Quantum calculation was executed to observe the orbital interactions between 1,3-butanediol molecule and CeO2 (1Â 1Â 1) surface. Out-of-phase interaction between H and C atoms in the 2-position methylene group was induced by the in-phase interaction between the H atom and a surface Ce cation.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Catalysis
Authors
Naoki Ichikawa, Satoshi Sato, Ryoji Takahashi, Toshiaki Sodesawa,