压力下PdH<sub>2</sub>结构稳定性和力学性能的第一性原理研究

doi:10.11896/cldb.21090091

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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.

Key words： palladium dihydride pressure structural stability mechanical property

Published: 25 June 2023 Online: 2023-06-20

CLC number:	O773.2
	O562.1

Fund:China Scholarship Council (201708130109) and Cultivation Project for Basic Research and Innovation of Yanshan University(2021LGQN032).

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	LIU Zeliang
	LI Huijian

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LIU Zeliang,LI Huijian. First Principles Study on Structural Stability and Mechanical Properties of PdH₂ Under Pressure[J]. Materials Reports, 2023, 37(12): 21090091-6.

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http://www.mater-rep.com/EN/10.11896/cldb.21090091 OR http://www.mater-rep.com/EN/Y2023/V37/I12/21090091

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