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Citation: ZHU Yu, JIANG Gang, YU Gui-Feng, ZHU Zheng-He, WANG He-Yi, FU Yi-Bei. Adsorption Behavior of N₂ on Pd Surface[J]. Acta Physico-Chimica Sinica, ;2005, 21(12): 1343-1346. doi: 10.3866/PKU.WHXB20051203 shu

Adsorption Behavior of N₂ on Pd Surface

1.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065; Southwest Institute of Nuclear Physics and Chemistry, Mianyang 621900

Received Date: 9 May 2005
Available Online: 15 December 2005

Based on the relativistic effective core potential (RECP/SDD) for Pd atom and AUG-cc-pVTZ basis function for N atom, the structure of PdN and PdN2 have been optimized using B3LYP method, and the thermodynamic functions for PdN and PdN2 have been calculated. The vibrational energy, electronic and vibrational entropy of the molecules in their solid states are assumed, ΔHӨ, ΔSӨ and ΔGӨ and nitrogen equilibrium pressures of the nitrogenating reaction have been calculated based on this approximation. It is deduced that at 1.01325×105 Pa and 298.15～998.15 K, adsorption of N2 on Pd surface proceeds as Pd(s) + N2 = PdN2(s). The formation enthalpy for PdN(s) at 298.15 K is 254.37 kJ·mol-1, and the formation enthalpy for PdN2(s) at 298.15 K is －80.59 kJ·mol-1. The nitrogen equilibrium pressure is about 100 times of the hydrogen equilibrium pressure, so it is difficult for Pd to adsorb N2.
- PdN;PdN2;Density functional theory;Thermodynamic function; Equilibrium pressure;Adsorption behavior
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沈阳化工大学材料科学与工程学院沈阳 110142

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Adsorption Behavior of N2 on Pd Surface

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通讯作者: 陈斌, bchen63@163.com

Adsorption Behavior of N₂ on Pd Surface