Ab initio study of structural, mechanical, thermal and electronic properties of perovskites Sr(Li,Pd)H₃

Abstract

The structural, elastic, thermal and electronic properties of perovskite hydrides SrLiH3 and SrPdH3 have been investigated using the all-electron full-potential linear augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). For the exchange-correlation potential, local-density approximation (LDA) and generalized gradient approximation (GGA) have been used to calculate theoretical lattice parameters, bulk modulus, and its pressure derivative. The present results are in good agreement with available theoretical and experimental data. The three independent elastic constants [Formula: see text], [Formula: see text] and [Formula: see text] are also reported. From electronic band structure and density of states (DOSs), it is found that SrLiH3 is an insulator characterized by an indirect gap of 3.48 eV, while SrPdH3 is metallic with a calculated DOSs at Fermi energy of 0.745 states/eV-unit cell. Poisson’s ratio [Formula: see text], Young’s modulus (E), shear modulus (G), anisotropy factor (A), average sound velocities [Formula: see text] and density [Formula: see text] of these compounds are also estimated for the first time. The Debye temperature is deduced from the average sound velocity. Variation of elastic constants and bulk modulus of these compounds as a function of pressure is also reported. Pressure and thermal effects on some macroscopic properties are predicted using the quasi-harmonic Debye model.

CaXH 3 (X = Mn, Fe, Co) perovskite‐type hydrides for hydrogen storage applications

“…Apart from elementary water electrolysis, environmentally friendly production processes, that use also renewable energy sources, have been focus of the hydrogen production technologies . The development of new materials for absorption and storage of hydrogen has attracted a great deal of attention to reach safe and long term solutions . Gas compression and liquefaction are the common traditional techniques to store hydrogen in gas and liquid form, respectively .…”

“…Some of the compounds of this structural group are CaCoH 3 , CaNiH 3 , LiTH 3 (T: Fe, Co, Ni, Cu), SrPdH 3 , and SrLiH 3 . ABH 3 perovskite‐type hydrides have been studied in recent years with regard to experimental and theoretical methods to get detailed information about their possible applications . The hydrogen storage techniques should satisfy some necessary conditions like suitable gravimetric and volumetric hydrogen storage capacities, reversibility, and good kinetics in order to get a suitable hydrogen storage material.…”

“…3,4,10 The development of new materials for absorption and storage of hydrogen has attracted a great deal of attention to reach safe and long term solutions. [11][12][13] Gas compression and liquefaction are the common traditional techniques to store hydrogen in gas and liquid form, respectively. 14,15 As a new storage technique, solid-state storage has become current interest since the used materials and technology are light-weighted, cost-effective, and safe than the conventional methods.…”

“…26-28 ABH 3 perovskite-type hydrides have been studied in recent years with regard to experimental and theoretical methods to get detailed information about their possible applications. [9][10][11][12][20][21][22] The hydrogen storage techniques should satisfy some necessary conditions like suitable gravimetric and volumetric hydrogen storage capacities, reversibility, and good kinetics 31 in order to get a suitable hydrogen storage material. The above-mentioned various ABH 3 compounds were investigated for their hydrogen storage potentials thanks to their high gravimetric hydrogen storage capacities.…”

First‐principle investigation of XSrH3 (X = K and Rb) perovskite‐type hydrides for hydrogen storage

“…[16][17] In recent years, solid-state storage techniques have received sufficient interest from researchers because the preowned materials and innovated ones are lightweight, safe, and practical compared to the regular strategies. [11][12][13][14][15][16][17][18][19] In the search of materials that can be used to store hydrogen in solid-state form, perovskite-type hydrides are considered potential candidates. [20][21][22][23][24][25][26][27][28][29][30] Among all, hydrides and oxides are noticeable structures that might be appropriate for the utilization of hydrogen storage.…”