Wilayat Khan

collaborators

3 papers

cond-mat.mtrl-sci2026

Balancing Thermodynamics, Kinetics, and Reversibility in Ti-Doped MgB2H8: A First-Principles Assessment of a Practical Solid-State Hydrogen Storage Material

Sikander Azam, Wilayat Khan

Hydrogen storage remains a key challenge for the development of a sustainable hydrogen energy system, where materials must satisfy requirements on storage capacity, thermodynamics,…

cond-mat.mtrl-sci2025

First-principles investigation of Rb $_{2}$ CaH $_{4}$ and Cs-doped Rb $_{2}$ CaH $_{4}$ : unveiling their potential for hydrogen storage through mechanical and optoelectronic properties

Sikander Azam, Qaiser Rafiq, Eman Ramadan Elsharkawy +4

This study uses the density functional theory (DFT) approach with GGA-PBE to assess the effect of substituting alkali metals in Rb $_{2}$ CaH and Cs-doped Rb $_{2}$ CaH $_{4}$ on their…

cond-mat.mtrl-sci2025

Band Structure Engineering, Optical, Transport, and Photocatalytic Properties of Pristine and Doped Nb3O7(OH): A Systematic DFT Study

Wilayat Khan, Alishba Tariq, Jan Minar +4

Nb3O2(OH) has emerged as a highly attractive photocatalyst based on its chemical stability, energetic band positions, and large active lattice sites. Compared to other various phot…

Balancing Thermodynamics, Kinetics, and Reversibility in Ti-Doped MgB2H8: A First-Principles Assessment of a Practical Solid-State Hydrogen Storage Material

First-principles investigation of Rb2​CaH4​ and Cs-doped Rb2​CaH4​: unveiling their potential for hydrogen storage through mechanical and optoelectronic properties

Band Structure Engineering, Optical, Transport, and Photocatalytic Properties of Pristine and Doped Nb3O7(OH): A Systematic DFT Study

First-principles investigation of Rb $_{2}$ CaH $_{4}$ and Cs-doped Rb $_{2}$ CaH $_{4}$ : unveiling their potential for hydrogen storage through mechanical and optoelectronic properties