Investigation of structural, electronic and lattice dynamical properties of XNiH (X = Li, Na and K) perovskite type hydrides and their hydrogen storage applications

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

“…The Bader partial charge analysis is completed using VASP code and the algorithm . Table represents the results where a total of the Bader net charges are zero . As a result of having positive value, the charge is transferred from Ca and X (Mn, Fe, Co) atoms whereas it is transferred to the H atom due to having negative Bader net charge.…”

“…In this point of view, hydrogen has gained popularity as abundant, efficient, and sustainable energy source in addition to environmental issues. [3][4][5][6][7] The works have been directed to produce a clean energy form based on hydrogen as an alternative to carbon-based products 8 and research interest has concentrated on transportation and storage methods for commercial applications. 8,9 Apart from elementary water electrolysis, environmentally friendly production processes, that use also renewable energy sources, have been focus of the hydrogen production technologies.…”

“…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. 7,12 In this area, metal and complex metal hydrides, intermetallic hydrides, complex chemical hydrides, nanostructured carbon materials, and metalorganic compounds have become research materials to develop the technology in interest. [16][17][18][19] Among them, the perovskite-type hydrides have been promising candidate for solid-state type of future hydrogen storage materials.…”

“…Therefore, clean energy production, storage, and technological applications come into prominence to obtain continuous energy flow. In this point of view, hydrogen has gained popularity as abundant, efficient, and sustainable energy source in addition to environmental issues . The works have been directed to produce a clean energy form based on hydrogen as an alternative to carbon‐based products and research interest has concentrated on transportation and storage methods for commercial applications .…”

“…Gas compression and liquefaction are the common traditional techniques to store hydrogen in gas and liquid form, respectively . 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 . In this area, metal and complex metal hydrides, intermetallic hydrides, complex chemical hydrides, nanostructured carbon materials, and metal‐organic compounds have become research materials to develop the technology in interest .…”