DV-X(ALPHA) EMBEDDED-CLUSTER STUDIES ON CHEMISORPTIONS OF CO, NO AND O-2 ON NIO(100) SURFACE
- 化学化工－已发表论文 
The chemisorptions of CO, NO and O-2 on the cation site of NiO(100) surface have been studied by means of DV-X(alpha) embedded cluster model calculations. Two competitive effects have been found in the chemisorption systems: one is the electrostatic interaction and the other is sigma/pi donation/back-donation bonding mechanism. The former effect for the chemisorbed XO molecules follows the order: CO>NO>O-2, while the latter effect follows NO>O-2>CO. We conclude that the CO chemisorption is mainly electrosiatic, while both effects contribute comparatively to the NO or O-2 chemisorptions. The IR behaviour of chemisorption molecules is also explained qualitatively.