First Principles Study on Structural Stability and Mechanical Properties of PdH2 Under Pressure
LIU Zeliang1,2,3,*, LI Huijian1,2
1 Hebei Key Laboratory of Mechanical Reliability for Heavy Equipments and Large Structures, Qinhuangdao 066004, Hebei, China 2 College of Civil Engineering and Mechanics, Yanshan University, Qinhuangdao 066004, Hebei, China 3 Department of Physics and Astronomy, Uppsala University, Uppsala S75121, Sweden
Abstract: The hydrides of platinum group metals are highly attractive due to a number of favorable properties. Especially, the palladium hydrogen system has attracted extensive attention for its hydrogen storage capacity, kinetics, cyclic behavior, catalysis and superconductivity properties. Different from other platinum group metal hydrides, the stable structure of Pd H2 has been rarely reported so far. In this work, the structural stabi-lity and mechanical properties of the potential PdH2 under pressure were studied, based on the ab initio calculation of density functional theory (DFT). The results show that the Fm-3m phase is the most stable phase in thermodynamics at ambient pressure, and it meets the criteria of dynamic stability and elastic stability. With the compression of the structure, when the pressure up to 25.5 GPa, the structure transfer to mechanical instability. The P63mc phase is a dynamic and mechanical stable phase under pressure, which shows dynamic stability at pressures greater than 10 GPa and elastic stability under the pressure between 5.5 GPa and 23.8 GPa. When the pressure is greater than 75 GPa, the P63mc phase is the most thermodynamic stable. The formation enthalpy indicates that when PdH2 is formed, it will decompose into Pd and H2. Therefore, the P63mc PdH2 with high hydrogen concentration is a metastable structure under pressure. This work provides a theoretical reference for the synthesis of PdH2 with high hydrogen concentration.
刘泽良, 李慧剑. 压力下PdH2结构稳定性和力学性能的第一性原理研究[J]. 材料导报, 2023, 37(12): 21090091-6.
LIU Zeliang, LI Huijian. First Principles Study on Structural Stability and Mechanical Properties of PdH2 Under Pressure. Materials Reports, 2023, 37(12): 21090091-6.
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2023, Vol. 37 
