Scholarlink

Abstract <p>In this paper, we have studied the structural, elastic, electronic and thermodynamic properties of ACrH<sub>3</sub> (A = Ca, Sr) for hydrogen storage applications using DFT calculations. The calculated lattice constants are 3.674 Å CaCrH<sub>3</sub> and 3.867 Å for SrCrH<sub>3</sub>. The thermodynamic and dynamic stabilities for the studied compounds are confirmed by the negative formation energy and phonon spectra calculations. The elastic properties results show good mechanical stability. The hydrogen storage capacity <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11508_2025_4423_Article_IEq1.gif" Format="GIF" Height="17" Rendition="HTML" Resolution="72" Type="Linedraw" Width="37" /> </InlineMediaObject> <EquationSource Format="TEX">\({{C}_{{\text{w}}}}{\kern 1pt} \%\)</EquationSource> <!--PhysMet2560002Djaghout-m1--> </InlineEquation> is found 3.1 and 2.1% for CaCrH<sub>3</sub> and SrCrH<sub>3</sub>, respectively. Due to the higher <InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11508_2025_4423_Article_IEq2.gif" Format="GIF" Height="17" Rendition="HTML" Resolution="72" Type="Linedraw" Width="36" /> </InlineMediaObject> <EquationSource Format="TEX">\({{C}_{{\text{w}}}}\%\)</EquationSource> <!--PhysMet2560002Djaghout-m2--> </InlineEquation>, CaCrH<sub>3</sub> is suggested as the favorable material to store hydrogen. The electronic band structure and density of states (DOS) demonstrate the metallic behavior for these compounds. The calculated Pugh’s and Poisson’s ratios indicate the brittleness of CaCrH<sub>3</sub> and the ductility of SrCrH<sub>3</sub>. The specific heat capacities <InlineEquation ID="IEq3"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11508_2025_4423_Article_IEq3.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="20" /> </InlineMediaObject> <EquationSource Format="TEX">\({{C}_{{\text{v}}}}\)</EquationSource> <!--PhysMet2560002Djaghout-m3--> </InlineEquation>, thermal expansion coefficients α and Debye temperature θ were also investigated and discussed in detail. The obtained values of <InlineEquation ID="IEq4"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11508_2025_4423_Article_IEq4.gif" Format="GIF" Height="14" Rendition="HTML" Resolution="72" Type="Linedraw" Width="13" /> </InlineMediaObject> <EquationSource Format="TEX">\({{\theta }}\)</EquationSource> <!--PhysMet2560002Djaghout-m4--> </InlineEquation> were found to be 607.78 and 241.61 K for CaCrH<sub>3</sub> and SrCrH<sub>3</sub>, respectively.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

A DFT Study of the Structural, Elastic, Electronic, and Thermodynamic Properties of ACrH3 (A = Ca, Sr) for Hydrogen Storage Applications

  • 期刊论文

  • 发表日期：

    2025年6月1日

查看全文
  • I. Djaghout,
  • R. Ksouri,
  • M. Derdare,
  • Y. Mezari,
  • A. G. Boudjahem

摘要

Abstract

In this paper, we have studied the structural, elastic, electronic and thermodynamic properties of ACrH3 (A = Ca, Sr) for hydrogen storage applications using DFT calculations. The calculated lattice constants are 3.674 Å CaCrH3 and 3.867 Å for SrCrH3. The thermodynamic and dynamic stabilities for the studied compounds are confirmed by the negative formation energy and phonon spectra calculations. The elastic properties results show good mechanical stability. The hydrogen storage capacity \({{C}_{{\text{w}}}}{\kern 1pt} \%\) is found 3.1 and 2.1% for CaCrH3 and SrCrH3, respectively. Due to the higher \({{C}_{{\text{w}}}}\%\) , CaCrH3 is suggested as the favorable material to store hydrogen. The electronic band structure and density of states (DOS) demonstrate the metallic behavior for these compounds. The calculated Pugh’s and Poisson’s ratios indicate the brittleness of CaCrH3 and the ductility of SrCrH3. The specific heat capacities \({{C}_{{\text{v}}}}\) , thermal expansion coefficients α and Debye temperature θ were also investigated and discussed in detail. The obtained values of \({{\theta }}\) were found to be 607.78 and 241.61 K for CaCrH3 and SrCrH3, respectively.