Graphene oxide supported oxygen vacancy-rich Co3O4 and Ni nanoparticle for boosting the hydrogen storage properties of MgH2 DOI Creative Commons
Yazhou Wang, Yongpeng Xia,

Enyong Xu

et al.

Journal of Magnesium and Alloys, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Language: Английский

Investigation of semiconductor to metallic transitions of perovskite CsGeCl3 material through induced pressure: a DFT calculation for photovoltaic and optoelectronic applications DOI Creative Commons
Waqar Azeem, Muhammad Khuram Shahzad, Shoukat Hussain

et al.

Materials for Renewable and Sustainable Energy, Journal Year: 2024, Volume and Issue: 14(1)

Published: Nov. 20, 2024

Abstract First-principle investigations explore materials science for functional purposes. The physical properties of CsGeCl 3 are investigated under pressure in steps 1.0 GPa. CASTEP and GGA-PBE technique is used to understand the characteristics cubic-based crystal structures with space group 221. energy bandgap (BG) exhibited direct semiconductors metallic transition nature at pressures its value decreased from 1.06 0.0 eV. It observed during computations that it maintains cubic phase lattice parameters decreasing 5.33 5.02 Å. A thorough analysis optical shows UV spectrum region corresponds strong peaks properties, a slight shift towards greater energies. Additionally, satisfies Born stability mechanical has an anisotropic (A) due factor (0.529 1.501) unity. ductile indicated by Poisson scale (0.260 0.289) limits Pugh’s ratio (1.751 2.037). If Cauchy (C p ) low, material non-metallic behavior, high pressures, range 1.299 9.961 As result, said suitable photovoltaic optoelectronic activity.

Language: Английский

Citations

5
Synthesis and electrochemical application of two-dimensional manganese-based materials DOI
Jing Hu, Panpan Tao,

Wenyu Fan

et al.

Inorganic Chemistry Frontiers, Journal Year: 2024, Volume and Issue: 11(15), P. 4528 - 4551

Published: Jan. 1, 2024

Our review comprehensively covers the recent advancements in synthetic methods of manganese-based 2D nanomaterials, their electrochemical applications, and dives deep into mechanisms, challenges, future prospects.

Language: Английский

Citations

4
Investigation of structural, electronic, optical, and mechanical properties of perovskite CsPbBr3 material through induced pressure for photovoltaic applications: A DFT Insights DOI
Shoukat Hussain, Jalil Ur Rehman

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: unknown, P. 114889 - 114889

Published: Sept. 1, 2024

Language: Английский

Citations

4
Computational insights of double perovskite Na2CaCdH6 hydride alloy for hydrogen storage applications: a DFT investigation DOI Creative Commons
Muhammad Khuram Shahzad, Shoukat Hussain, Muhammad Khan

et al.

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Oct. 23, 2024

Prospective use of perovskite hydride materials in H storage a crucial element clean energy systems has drawn lot attention. The structural, electrical, mechanical, thermodynamic, and qualities Na

Language: Английский

Citations

4
Graphene oxide supported oxygen vacancy-rich Co3O4 and Ni nanoparticle for boosting the hydrogen storage properties of MgH2 DOI Creative Commons
Yazhou Wang, Yongpeng Xia,

Enyong Xu

et al.

Journal of Magnesium and Alloys, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Language: Английский

Citations

0