Structures and hydrogen storage properties of AeVH3 (Ae = Be, Mg, Ca, Sr) perovskite hydrides by DFT calculations

被引：79

作者：

Siddique, Areeba ^{[1
]}

Khalil, Adnan ^{[1
]}

Almutairi, Badriah S. ^{[2
]}

Tahir, Muhammad Bilal ^{[1
,3
]}

Sagir, Muhammad ^{[4
]}

Ullah, Zaka ^{[5
]}

Hannan, Abdul ^{[1
]}

Ali, H. Elhosiny ^{[6
,7
]}

Alrobei, Hussein ^{[8
]}

Alzaid, Meshal ^{[9
]}

机构：

[1] Khwaja Fareed Univ Engn & Informat Technol, Inst Phys, Rahim Yar Khan 64200, Pakistan

[2] Princess Nourah bint Abdulrahman Univ, Coll Sci, Dept Phys, POB 84428, Riyadh 11671, Saudi Arabia

[3] Khwaja Fareed Univ Engn & Informat Technol, Ctr Innovat Mat Res, Rahim Yar Khan, Punjab, Pakistan

[4] Khwaja Fareed Univ Engn & Informat Technol, Inst Chem & Environm Engn, Rahim Yar Khan 64200, Pakistan

[5] Univ Educ, Dept Phys, Div Sci & Technol, Lahore 54770, Pakistan

[6] King Khalid Univ, Res Ctr Adv Mat Sci RCAMS, POB 9004, Abha 61413, Saudi Arabia

[7] Zagazig Univ, Fac Sci, Phys Dept, Zagazig, Egypt

[8] Prince Sattam Bin Abdulaziz Univ, Coll Engn, Dept Mech Engn, Al Kharj, Saudi Arabia

[9] Jouf Univ, Coll Sci, Phys Dept, POB 2014, Sakaka, Saudi Arabia

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2023年 / 48卷 / 63期

关键词：

INITIO MOLECULAR-DYNAMICS; METALS;

D O I：

10.1016/j.ijhydene.2023.03.139

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The capability of hydrogen to be an energy source has made the hydrogen storage as one of the most investigated research fields during the recent years, and novel perovskite materials have become the current focus for hydrogen storage applications. Here we study the AeVH3 (Ae = Be, Mg, Ca, Sr) perovskite-type hydrides to explorer their potential for hydrogen storage applications using the density functional theory (DFT) implemented CASTEP code along with exchange correlation potential. The study examines the electronic structure, optical properties, elastic features and mechanical stability of the materials. The crystal structure of AeVH3 compounds is found to be cubic with lattice constant as 3.66, 3.48, 3.76 and 3.83 for Ae = Be, Mg, Ca and Sr compounds, respectively. The calculated electronic structures of these compounds show ionic bonding and no energy bandgap. The

引用

页码：24401 / 24411

页数：11

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