四川大学学报（自然科学版）2011，Vol.48Issue(2)：366-372,7.DOI:10.3969/j.issn.0490-6756.2011.02.022
H2、O2与Pd反应的平衡压力研究
Equilibrium pressures for reactions of Pd with H2 and O2
摘要
Abstract
At the temperature from 100 K to 1000 K, the standard formation enthalpy changes, entropy changes, free energy changes, and equilibrium gas pressures for reactions of Pd with gases H2 and O2 have been calculated combining density functional method B3P86 and basis set SDD with statistic thermodynamics, based on the method of electron and nuclear vibration approximation. The results show that Pd adsorbing H2 and O2 are exothermal reactions with larger released heat for adsorbing H2 than O2, and the released heats both rise with increasing temperature, which is unfavorable to the adsorbing reactions; the temperature for Pd automatically adsorbing O2 is so low that reaction hardly occurs at room temperature; on the contrary, the temperature for Pd automatically adsorbing H2 is over 500 K;the equilibrium gas pressures of O2 are far larger than that of H2 by 9～18 orders of magnitude at the automatically adsorbing temperatures from 100K to 284. 394 K. Therefore, the O2 acted as an impurity gas affects the Pd-H2 reaction at very low level.关键词
PdH2/PdO2/反应热力学/平衡压力Key words
PdH2/ PdO2/ reaction thermodynamics/ equilibrium pressure分类
化学化工引用本文复制引用
罗文浪,阮文,张莉,蒙大桥,朱正和,傅依备..H2、O2与Pd反应的平衡压力研究[J].四川大学学报（自然科学版）,2011,48(2):366-372,7.基金项目
表面物理与化学国家重点实验室基金(08H0135) （08H0135）
