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Citation: SUN Xi-Yuan, KONG Fan-Jie, JIANG Gang, ZHU Zheng-He. Thermodynamics of Water Adsorbed on Palladium Surface[J]. Acta Physico-Chimica Sinica, ;2007, 23(05): 651-654. doi: 10.3866/PKU.WHXB20070506 shu

Thermodynamics of Water Adsorbed on Palladium Surface

1.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P. R. China

Received Date: 27 October 2006
Available Online: 11 April 2007

The different structures of PdOH2, PdOH, and PdO were optimized by the relativistic effective core potential (RECP) and the density functional method B3LYP. The results showed that Pd and H2O of stable Pd-OH2 molecule were not in the same plane, and the bond length (R_PdO) was 0.2283 nm. For PdOH molecule, the ground state was 2A', the structure parameters RPdO, ROH, and ∠PdOH were 0.1965 nm, 0.0968 nm, and 110.186°, respectively; The
ground state of PdO was 3Π, and the bond length was 0.1858 nm. Furthermore, the thermodynamic functions of PdOH2, PdOH, and PdO were also calculated according to electronic-vibration approximation, and based on this results, the relationship of the equilibrium pressures with temperatures was obtained. From the results, it was deduced that the poisoning effect of H2O was due to the adsorption of O and OH dissociated from H2O on palladium surface.
- PdOH2; PdOH; PdO; Thermodynamic function; Dissociative adsorption; Poisoning
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