Influence of rare-earth substitution on physical and hydrogen storage properties of XTiH3 (X = Eu, Gd, Pm, Sm) hydrides: A first-principles and AIMD study

Mohammad Dilwar Ali Alvee^a, Jahirul Islam^a✉, Jahirul Islam^a, Mohd Taukeer Khan^b✉, Soumaya Gouadria^c, Junaidul Islam^a✉, Junaidul Islam^a, Ali El‐Rayyes^d, Omar Alsalmi^e, Noureddine Elboughdiri^f, Sahar Abdalla^g, Dongjin Choi^h✉

1. ^aDepartment of Materials Science & Engineering, Khulna University of Engineering & Technology, Khulna 9203, Bangladesh
2. ^bDepartment of Physics, Faculty of Science, Islamic University of Madinah, Madinah, Saudi Arabia
3. ^cDepartment of Physics, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, 11671, Riyadh, Saudi Arabia
4. ^dCenter for Scientific Research and Entrepreneurship, Northern Border University, Arar, 73213, Saudi Arabia
5. ^eDepartment of Physics, College of Science, Umm Al-Qura University, Makkah, 21955, Saudi Arabia
6. ^fChemical Engineering Department, College of Engineering, University of Ha’il, P.O. Box 2440, Ha'il 81441, Saudi Arabia
7. ^gChemistry Department, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11623, Saudi Arabia
8. ^hDepartment of Materials Science and Engineering, Hongik University, 2639-Sejong-ro, Jochiwon-eup, Sejong-city, 30016, South Korea
9. ✉Corresponding author