PIO study on 1,3-butanediol dehydration over CeO2 (1Â 1Â 1) surface

Quantum calculation was executed to observe the orbital interactions between 1,3-butanediol molecule and CeO2 (1 1 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.