The European Physical Journal B ( IF 1.6 ) Pub Date : 2021-09-16 , DOI: 10.1140/epjb/s10051-021-00195-8 Selgin Al 1
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Abstract
New methods and materials for storing hydrogen efficiently and safely have been studied intensively recently since hydrogen is being a great energy carrier for future green energy usage. One of these material groups is lightweight perovskite hydrides. The current study deals with \(\hbox {LiCaH}_{\mathrm {3}}\) and \(\hbox {NaCaH}_{\mathrm {3}}\) perovskite hydrides with regards to structural, elastic, electronic, mechanical stability, and hydrogen storage properties. All computations have been done using first principles calculations. Both perovskite hydrides are found to be mechanically stable and ductile in nature. Electronic band structures of hydrides depict indirect band gaps for both perovskite hydrides, indicating that they are non-metallic. \(\hbox {LiCaH}_{\mathrm {3}}\) and \(\hbox {NaCaH}_{\mathrm {3}}\) have band gaps as 2.37 eV and 2.23 eV, respectively. The gravimetric hydrogen density of \(\hbox {LiCaH}_{\mathrm {3}}\) is found to be 5.7 wt% and 4.38 wt% for \(\hbox {NaCaH}_{\mathrm {3 }}\)which are reasonable in line with the goal that is set by US Energy Department which is 4.5 wt%.
Graphic abstract
中文翻译：
用于储氢应用的钙钛矿氢化物 LiCaH $$_{\mathrm {{3}}}$$ 3 和 NaCaH $$_{\mathrm {{3}}}$$ 3 的机械和电子特性
摘要
由于氢是未来绿色能源使用的重要能源载体，因此最近对高效、安全地储存氢的新方法和新材料进行了深入研究。这些材料组之一是轻质钙钛矿氢化物。目前的研究涉及\(\hbox {LiCaH}_{\mathrm {3}}\)和\(\hbox {NaCaH}_{\mathrm {3}}\)钙钛矿氢化物的结构、弹性、电子、机械稳定性和储氢性能。所有计算都是使用第一原理计算完成的。发现两种钙钛矿氢化物在性质上均具有机械稳定性和延展性。氢化物的电子能带结构描绘了两种钙钛矿氢化物的间接带隙，表明它们是非金属的。\(\hbox {LiCaH}_{\mathrm {3}}\)和\(\hbox {NaCaH}_{\mathrm {3}}\) 的带隙分别为 2.37 eV 和 2.23 eV。发现\(\hbox {LiCaH}_{\mathrm {3}}\)的重量氢密度为5.7 wt% 和 4.38 wt% \(\hbox {NaCaH}_{\mathrm {3 }}\ )，符合美国能源部设定的 4.5 wt% 的目标。
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