Study of the physical properties of hydride double perovskite CsD2Nb3H10 (D = Ba and Sr) materials: computational insights for hydrogen storage applications

Abhinav Kumar, Lilia El Amraoui and Kais Ouni

New J. Chem., 2025, 49, 14961
DOI: 10.1039/D5NJ02508G

Perovskite-type hydrides ACaH3 (A = Li, Na): computational investigation on materials properties for hydrogen storage applications

Sol-Hyang Ri, Un-Gi Jong, Thae-Song Im and Un-Ryong Rim

RSC Adv., 2025, 15, 19245
DOI: 10.1039/D5RA01810B

First-principles investigation of Rb2CaH4 and Cs-doped Rb2CaH4: Unveiling their potential for hydrogen storage through mechanical and optoelectronic properties

Sikander Azam, Qaiser Rafiq, Eman Ramadan Elsharkawy, Muhammad Tahir Khan, Salah M. El-Bahy, Wilayat Khan and Saleem Ayaz Khan

International Journal of Hydrogen Energy, 2025, 116, 462
DOI: 10.1016/j.ijhydene.2025.03.083

DFT analysis of KSiO3-xHx: exploring its hydrogen storage and emerging physical properties

Maira Mureed, Sajid Gillani, Zubia Kiran, M. Fayyaz, Usman Akram and Ali Ahmed

Computational Materials Science, 2025, 259, 114206
DOI: 10.1016/j.commatsci.2025.114206

The excellent performance of AClH3 (A=Rb, Cs, K) perovskite hydrides for hydrogen storage applications

Hudabia Murtaza, Saif M.H. Qaid, Hamid M. Ghaithan, Abdullah Ahmed Ali Ahmed and Junaid Munir

Renewable Energy, 2025, 252, 123491
DOI: 10.1016/j.renene.2025.123491

Optoelectronic and thermodynamic DFT studies of a novel 2D octagonal material

A. Belfakir, A. Belhaj, A. El Azizi, S.E. Ennadifi and A. Ratnani

Physics Letters A, 2025, 529, 130077
DOI: 10.1016/j.physleta.2024.130077

The investigation of the physical properties of nickel-based hydrides and the prediction of their suitability for hydrogen storage application

M. Kashif Masood, Warda Elaggoune, Khawla Chaoui, Shumaila Bibi, Muhammad Isa Khan, Muhammad Usman, Asma A. Alothman and Javed Rehman

Materials Science in Semiconductor Processing, 2025, 186, 109094
DOI: 10.1016/j.mssp.2024.109094

First principle study on the physical properties of ternary hydride perovskites XRhH3 (X=Li, Na, K and Rb) as hydrogen storage materials

Yifei Du, Ruijie Song, Shanjun Chen, Yan Chen, Shijie Zhang and Weibin Zhang

International Journal of Hydrogen Energy, 2025, 106, 1076
DOI: 10.1016/j.ijhydene.2025.02.052

First-principle investigation of physical properties of Li2MgMH6 (M = Zn & Cd) double perovskite hydrides for solid-state hydrogen storage and some other applications

Karan Debnath, Manish Debbarma, Subhendu Das, Rahul Bhattacharjee, Sudip Debnath and Surya Chattopadhyaya

International Journal of Hydrogen Energy, 2025, 170, 151222
DOI: 10.1016/j.ijhydene.2025.151222

First-principles calculations to investigate structural, elastic, phonon, electronic, and optical properties of BaXH3 (X=Tc, Ta, and Mo) perovskite-type hydrides for hydrogen storage applications

A. Lemziouka, A. Azdad, H. Lemziouka, A. Boutahar, A. Tahiri and L. Mrharrab

Journal of Power Sources, 2025, 653, 237710
DOI: 10.1016/j.jpowsour.2025.237710

The effect of compressional strain on the physical attributes of Rb3TlCl6 double perovskites: First-principles predictions

Hudabia Murtaza, Junaid Munir, Quratul Ain, Abdullah S. Aldwayyan, Ijaz Ali, Hamid M. Ghaithan, Abdullah Ahmed Ali Ahmed and Saif M.H. Qaid

Materials Science and Engineering: B, 2024, 308, 117547
DOI: 10.1016/j.mseb.2024.117547

The first principles investigation of free‑lead perovskite-type hydrides CsXH3 (X = Sc, Y) for hydrogen storage application

M. Kashif Masood, Wahidullah Khan, Shumaila Bibi, Omer Munir, Shishir Timilsena, Javaria Kanwal, Javed Rehman and Razan A. Alshgari

Computational and Theoretical Chemistry, 2025, 1246, 115144
DOI: 10.1016/j.comptc.2025.115144

Comprehensive DFT analysis of Cr-based XCrH3 (X = Li, K, Cs) metal hydride perovskites: Unveiling multifaceted properties and hydrogen storage potential

Muhammad Mubeen Parvaiz, Adnan Khalil, Abdul Hannan, Muhammad Bilal Tahir, Mohammed A. Assiri and Muhammad Rafique

Next Materials, 2025, 8, 100559
DOI: 10.1016/j.nxmate.2025.100559

Comprehensive DFT analysis of novel transition metal-based BaTiX3 (X = Cl, Br, I) halide perovskites: Structural, electronic, magnetic, optical, mechanical, and thermodynamic properties

Muhammad Mubeen Parvaiz, Adnan Khalil, Mohammed A. Assiri, Muhammad Bilal Tahir, Abdul Hannan and Muhammad Rafique

Materials Science and Engineering: B, 2025, 311, 117788
DOI: 10.1016/j.mseb.2024.117788

First principles investigations of Lithium based hydrides LiXH 3(X=Al, Ga, In) for hydrogen storage applications

Muhammad Ahmed, Abu Bakar, Alibek Orynbassar, Nurdaulet Shynarbek, Muhammad Ateeq Tahir, Erik O. Shalenov and Awad A. Ibraheem

International Journal of Hydrogen Energy, 2025, 98, 25
DOI: 10.1016/j.ijhydene.2024.11.409

Lead-Free KSnX3 [X = Cl, Br, F] Based Perovskite Solar Cell: A DFT Study and SCAPS Simulation

Maimoona Mushtaq, Abdul Jalil, Raja Azhar Saeed Khan, Muhammad Aamir and Syed Raza Ali Raza

J. Electron. Mater., 2025, 54, 6616
DOI: 10.1007/s11664-025-12073-5

DFT Investigation of Structural, Electronic, Magnetic, Optical, and Mechanical Properties of CsTiX3 (X = Cl, Br, and I) for Electrode Materials

Muhammad Mubeen Parvaiz, Adnan Khalil, Muhammad Bilal Tahir, Abdul Hannan and Zaka Ullah

Arab J Sci Eng, 2025
DOI: 10.1007/s13369-025-10427-z

Computational assessment of NaXH3 (X = Nb, Sc, and Zr) hydride compounds for hydrogen storage applications: First-principles calculation

A. Azdad, A. Boutahar, M. Balli and H. Lemziouka

International Journal of Hydrogen Energy, 2025, 106, 921
DOI: 10.1016/j.ijhydene.2025.01.429

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

I. Djaghout, R. Ksouri, M. Derdare, Y. Mezari and A. G. Boudjahem

Phys. Metals Metallogr., 2025, 126, 611
DOI: 10.1134/S0031918X25600022

Study of structural, electronic, phonon, thermodynamic, and hydrogen storage properties of hydride Rb2AsSnH6 perovskites: DFT insights

Zhaoliang Zang, Xu Lu, Asghar Hussain, Muhammad Khuram Shahzad, Shoukat Hussain, Abhinav Kumar, M.M. Rekha, Binayak Pattanayak, Vineet Tirth and Mohamed Hussien

International Journal of Hydrogen Energy, 2025, 133, 225
DOI: 10.1016/j.ijhydene.2025.04.308

A precise prediction for the hydrogen storage ability of perovskite XPH3 (X=Li, Na, K) hydrides: First-principles study

Hudabia Murtaza, Quratul Ain, Shams A.M. Issa, Hesham M.H. Zakaly and Junaid Munir

International Journal of Hydrogen Energy, 2024, 94, 1084
DOI: 10.1016/j.ijhydene.2024.11.135

Study of novel hydride perovskite AYH3 (A =Mg, Ba; Y Ru, Rh, Re) insights: Computational predictions for solid state hydrogen storage applications

Abhinav Kumar, Ali B.M. Ali, Shoukat Hussain, Bhavesh Kanabar, Nagappan Beemkumar, Kattela Chennakesavulu, Premananda Pradhan, Parveen Kumar, Hanen Karamti, Mohammed A. Al-Anber and Ankit D. Oza

International Journal of Hydrogen Energy, 2025, 169, 151159
DOI: 10.1016/j.ijhydene.2025.151159

Theoretical assessment of a novel NaXH3 and KXH3 (X = Tc, Ru and Rh) perovskite hydrides for hydrogen storage

Noura Al-Zoubi, Amer Almahmoud, Ali Almahmoud and Abdalla Obeidat

International Journal of Hydrogen Energy, 2024, 93, 822
DOI: 10.1016/j.ijhydene.2024.11.020

Extensive screening of novel BaXH3 (X = V, Cr, Co, Ni, Cu, and Zn) perovskites for physical properties and hydrogen storage application: A DFT study

Muhammad Mubeen Parvaiz, Adnan Khalil, H.I. Elsaeedy, Muhammad Bilal Tahir, Sania Ayub and Zaka Ullah

International Journal of Hydrogen Energy, 2024, 87, 1056
DOI: 10.1016/j.ijhydene.2024.09.113

The structural, elastic, optoelectronic properties and hydrogen storage capability of lead-free hydrides XZrH3 (X: Mg/Ca/Sr/Ba) for hydrogen storage application: A DFT study

M. Kashif Masood, Wahidullah Khan, Shumaila Bibi, Niqab Khan, Redi Kristian Pingak, Kamran Tahir, Javed Rehman and Aboud Ahmed Awadh Bahajjaj

Computational and Theoretical Chemistry, 2024, 1242, 114941
DOI: 10.1016/j.comptc.2024.114941

Strain engineering, ionic substitution and co-substitution: Pathways to enhanced hydrogen storage performance of KMgH3

Mihade El Akkel, Mounia Achqraoui, Naoual Bekkioui and Hamid Ez-Zahraouy

Chemical Physics, 2026, 600, 112910
DOI: 10.1016/j.chemphys.2025.112910

Unveiling the potential platinum-based hydrides for solid-state hydrogen storage application: A DFT study

M. Kashif Masood, Khawla Chaoui, Wahidullah Khan, Aboud Ahmed Awadh Bahajjaj, Shazia Bibi, Anza Kanwal, Charif Rania, Yasir Bilal and Javed Rehman

Materials Science in Semiconductor Processing, 2025, 188, 109214
DOI: 10.1016/j.mssp.2024.109214

Structural, electronic, phonon, thermodynamic and hydrogen storage properties of BeXH3(X = Si,Ge) Hydride Perovskites: A DFT approach

A. Afaq, Mehboob Alam, H. Bushra Munir, Abu Bakar and H. Elhosiny Ali

International Journal of Hydrogen Energy, 2025, 127, 127
DOI: 10.1016/j.ijhydene.2025.03.383

Enhancing physical characteristics of the narrow bandgap of perovskite KAgJ3 (J = F, Cl, Br, and I) materials for optoelectronics and energy storage applications

Muhammad Khuram Shahzad, Shoukat Hussain, Waqar Azeem, Abhinav Kumar, N. Beemkumar, Kattela Chennakesavulu, Parveen Kumar, Binayak Pattanayak, Ali Algahtani, Vineet Tirth and Ankit Dilipkumar Oza

Materials Research Bulletin, 2026, 194, 113755
DOI: 10.1016/j.materresbull.2025.113755

Investigation of Structural, Elastic, Electronic, and Thermodynamic Properties of CaXH3 (X = Ti, V) for Hydrogen Storage Applications

R. Ksouri, I. Djaghout, M. Derdare, Y. Mezari, R. Merdes and A.-G. Boudjahem

Russ. J. Phys. Chem., 2025, 99, 1585
DOI: 10.1134/S0036024425700967

Investigating storage capacity in optically active perovskite type hydrides XCaH3 (X: Na, Li and Cs) for sustainable hydrogen storage application

Tania Hashmi, Muhammad Rizwan, Muhammad Abaid Ullah, Syed Shahbaz Ali, S.S.A. Gillani and Ali Ahmed

Solid State Communications, 2025, 403, 116012
DOI: 10.1016/j.ssc.2025.116012

Study of inorganic perovskite RGaO3 (R = Rb and Na) oxide alloys for photocatalytic applications: A DFT insights

Shoukat Hussain, Jalil Ur Rehman, Muhammad Muzammal Shahid, Muhammad Umair Farooq, Abid Hussain and Muhammad Bilal Tahir

Physica B: Condensed Matter, 2024, 695, 416473
DOI: 10.1016/j.physb.2024.416473