Mechanical and Structural Evaluation of LiSrH3 Perovskite Hydride for Solid State Hydrogen Storage Purposes

Abstract

Increasing catastrophic climate events, energy needs, human population lead to look for clean, cheap and environmentally friendly energy production methods and sources. International agreements have been made to lower carbon emissions and support carbon free way of energy productions. Hydrogen technology is suggested as one excellent way of accomplishing these aims. Hydrogen is an excellent energy carrier with almost zero carbon emission and high efficiency. There are four steps to make hydrogen energy ready for usage: production, transportation, storage and converting it to electricity. Each step has its own obstacles to be overcome. Among the storage methods, solid state storage of hydrogen is very promising since it allows us to store hydrogen in high content and safely. Thus, there are intense ongoing research on this area. Therefore, this study adopts a well proved, time and cost saving method density functional theory to search and evaluate mechanical and electronic properties of LiSrH3 perovskite hydride with space group pm3̅m (221) for hydrogen storage purposes. Two critical parameters gravimetric hydrogen density and hydrogen desorption temperature along with elastic constants, Poisson’s ratio, Shear, bulk, Young modulus are collected and discussed. The mechanical evaluation is demonstrated that LiSrH3 is a mechanically stable material, however, elastic constant evaluation is showed that it is a brittle material which can be an obstacle when handling the material. The electronic band structure is also obtained which demonstrated an indirect band gap of 3.65 eV. © 2022, Sakarya University. All rights reserved.