Computational insights of double perovskite X2CaCdH6 (X = Rb and Cs) hydride materials for hydrogen storage applications: A DFT analysis
Perovskite materials play a backbone role in materials science to investigate various applications including photocatalytic, photovoltaic, and hydrogen storage. Hydrogen storage is a modern technique to fulfill energy consumption and demands. We inspect the structural, hydrogen, electronic, optical,...
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| Vydáno v: | International journal of hydrogen energy Ročník 79; s. 514 - 524 |
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| Hlavní autoři: | , , , , , , , , , |
| Médium: | Journal Article |
| Jazyk: | angličtina |
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Elsevier Ltd
19.08.2024
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| Témata: | |
| ISSN: | 0360-3199 |
| On-line přístup: | Získat plný text |
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| Abstract | Perovskite materials play a backbone role in materials science to investigate various applications including photocatalytic, photovoltaic, and hydrogen storage. Hydrogen storage is a modern technique to fulfill energy consumption and demands. We inspect the structural, hydrogen, electronic, optical, and thermodynamic properties of X2CaCdH6 (X = Rb and Cs) perovskite substances for hydrogen (H2) storage applications. The research shows substances have 225 Fm3m cubic natures and 40 atoms. The formation and cohesive energies of the examined structures show that X2CaCdH6 (X = Rb and Cs) substances may be produced and are thermodynamically stable. Electronic characteristics indicate that substances are semi-metallic, with correspondingly indirect bandgap Eg energies of 2.13 eV and 2.30 eV. The mechanical stability (Born stability), brittle (B/G = 1.22, 1.15 and α = 0.17, 0.18), hard (6.255, 5.481), and anisotropic (0.278, 0.171) of the X2CaCdH6 (X = Rb and Cs) perovskite substances are demonstrated by the examined elastic values. The Debye temperature ΘD (289.395, 320.837)K, melting temperature Tm (646.961, 650.714)K, acoustic velocities (vm, vl, vt) m/s, minimum thermal conductivity Kmin (0.63, 0.75) (W/mK), and Grüneisen parameter (18.121, 19.521) of substances are also computed by investigating their thermodynamic characteristics. Cs2CaCdH6 and Rb2CaCdH6 have gravimetric ratios of 1.39 wt% and 1.69 wt%, correspondingly. Our findings shed light on using double perovskites X2CaCdH6 (X = Rb and Cs) as a hydrogen (H2) storage substance.
•CASTEP code is used to study the physical properties of X2CaCdH6(X = Rb and Cs) compounds.•The compounds under study are optimized in the cubic structure.•Band gaps verify the semiconductor characteristics of said compounds.•These hydrides are thermally and mechanically stable.•Results depict that compounds is better for H2 storage applications. |
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| AbstractList | Perovskite materials play a backbone role in materials science to investigate various applications including photocatalytic, photovoltaic, and hydrogen storage. Hydrogen storage is a modern technique to fulfill energy consumption and demands. We inspect the structural, hydrogen, electronic, optical, and thermodynamic properties of X2CaCdH6 (X = Rb and Cs) perovskite substances for hydrogen (H2) storage applications. The research shows substances have 225 Fm3m cubic natures and 40 atoms. The formation and cohesive energies of the examined structures show that X2CaCdH6 (X = Rb and Cs) substances may be produced and are thermodynamically stable. Electronic characteristics indicate that substances are semi-metallic, with correspondingly indirect bandgap Eg energies of 2.13 eV and 2.30 eV. The mechanical stability (Born stability), brittle (B/G = 1.22, 1.15 and α = 0.17, 0.18), hard (6.255, 5.481), and anisotropic (0.278, 0.171) of the X2CaCdH6 (X = Rb and Cs) perovskite substances are demonstrated by the examined elastic values. The Debye temperature ΘD (289.395, 320.837)K, melting temperature Tm (646.961, 650.714)K, acoustic velocities (vm, vl, vt) m/s, minimum thermal conductivity Kmin (0.63, 0.75) (W/mK), and Grüneisen parameter (18.121, 19.521) of substances are also computed by investigating their thermodynamic characteristics. Cs2CaCdH6 and Rb2CaCdH6 have gravimetric ratios of 1.39 wt% and 1.69 wt%, correspondingly. Our findings shed light on using double perovskites X2CaCdH6 (X = Rb and Cs) as a hydrogen (H2) storage substance.
•CASTEP code is used to study the physical properties of X2CaCdH6(X = Rb and Cs) compounds.•The compounds under study are optimized in the cubic structure.•Band gaps verify the semiconductor characteristics of said compounds.•These hydrides are thermally and mechanically stable.•Results depict that compounds is better for H2 storage applications. |
| Author | Khan, Gul Tirth, Vineet Azeem, Waqar Algahtani, Ali Al-Mughanam, Tawfiq Hussain, Shoukat Azad, Fahad Alqahtani, Hassan Wong, Yew Hoong Shahzad, Muhammad Khuram |
| Author_xml | – sequence: 1 givenname: Waqar surname: Azeem fullname: Azeem, Waqar organization: Faculty of Resilience, Rabdan Academy, Abu Dhabi, United Arab Emirates – sequence: 2 givenname: Shoukat orcidid: 0000-0002-7472-0006 surname: Hussain fullname: Hussain, Shoukat organization: Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, 64200, Rahim Yar Khan, Pakistan – sequence: 3 givenname: Muhammad Khuram orcidid: 0000-0002-3368-6868 surname: Shahzad fullname: Shahzad, Muhammad Khuram email: khuram_chukhia@yahoo.com organization: Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, 64200, Rahim Yar Khan, Pakistan – sequence: 4 givenname: Fahad surname: Azad fullname: Azad, Fahad organization: School of Natural Sciences (SNS), National University of Sciences and Technology (NUST), Islamabad, Pakistan – sequence: 5 givenname: Gul surname: Khan fullname: Khan, Gul organization: Faculty of Transport and Aviation Engineering Silesian University of Technology, Katowice, 40-019, Poland – sequence: 6 givenname: Vineet surname: Tirth fullname: Tirth, Vineet organization: Mechanical Engineering Department, College of Engineering, King Khalid University, Abha, 61421, Asir, Kingdom of Saudi Arabia – sequence: 7 givenname: Hassan orcidid: 0000-0002-5164-3335 surname: Alqahtani fullname: Alqahtani, Hassan organization: Department of Mechanical Engineering, Taibah University, Medina, 42353, Saudi Arabia – sequence: 8 givenname: Ali surname: Algahtani fullname: Algahtani, Ali organization: Mechanical Engineering Department, College of Engineering, King Khalid University, Abha, 61421, Asir, Kingdom of Saudi Arabia – sequence: 9 givenname: Tawfiq surname: Al-Mughanam fullname: Al-Mughanam, Tawfiq organization: Department of Mechanical Engineering, College of Engineering, King Faisal University, P. O. Box 380, Al-Ahsa, 31982, Saudi Arabia – sequence: 10 givenname: Yew Hoong surname: Wong fullname: Wong, Yew Hoong organization: Department of Mechanical Engineering, Faculty of Engineering, University Malaya, 50603, Kuala Lumpur, Malaysia |
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