The DFT study of the structural, hydrogen, electronic, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, & Ni) perovskites for H2 storage applications DOI Creative Commons
Muhammad Awais Rehman,

Zia Ur Rehman,

Muhammad Usman

et al.

Research Square (Research Square), Journal Year: 2024, Volume and Issue: unknown

Published: May 30, 2024

Abstract In this study, we employ density functional theory calculations to comprehensively investigate the structural, electronic, hydrogen storage capacity, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, & Ni) hydride perovskites, unveiling their potential for H2 applications. The lattice parameters, calculated using GGA-PBE functional, are found be 4.482 Å, 4.154 3.974 3.686 Å KCaH3, KScH3, KTiH3, KNiH3, respectively. Interestingly, electronic structure analysis reveals that while KNiH3 exhibit metallic behavior, KCaH3 stands out as a semiconductor. Population indicates these compounds possess strong due bonding long bond lengths. Furthermore, investigation dynamic mechanical stability suggests studied materials promising candidates experimental synthesis, they both thermodynamic stability. Gravimetric capacities 3.646 wt%, 3.452 3.346 3.005 wt% desorption temperatures 442.40 K 518.68 592.47 614.82 indicating suitability applications within practical operating temperature ranges. Novelty Statement: present comprehensive theoretical novel perovskite KXH3(X Ni), encompassing storage, properties. To best our knowledge, is first report providing insights into unexplored compounds, no previous or studies have been conducted on them.

Language: Английский

A combined electrochemical and DFT investigation of ornidazole as a benign anti-corrosion agent for carbon steel materials in acidizing environments DOI Creative Commons
Alexander I. Ikeuba, F. O. Faithpraise,

Kenneth Izuchukwu Nwokolo

et al.

Results in Materials, Journal Year: 2024, Volume and Issue: 21, P. 100542 - 100542

Published: Feb. 11, 2024

The corrosion inhibition performance of ornidazole was investigated as an eco-friendly option during the acid cleaning carbon steel using potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) in combination with density functional theory (DFT) simulations. efficiency noted to rise a concentration exposure time. maximum after 0, 1 7 days were attained at 1.6 g/L values 93.8, 96.2 98.7 %, respectively. Potentiodynamic revealed that indazole is mixed-type inhibitor. EIS indicates increase resistance concentration. SEM/EDX consistent results indicate inhibits by surface adsorption which Langmuir isotherm (R2 = 0.9999). Kads more strongly adsorbed ornidazole. ΔGads (−5.69 −11.75 kJ/mol) spontaneous. inhibitory properties found be related molecular indicated theoretical insights from DFT simulations susceptible sites on molecules deduced quantum descriptors, natural population analysis, states electrostatic potential. herein suitable retardant for acidic environments.

Language: Английский

Citations

14
Ferromagnetic double Sr2PrSnO6 perovskite: DFT analysis of physical, optoelectronic, and transport properties for advanced opto-spintronics DOI Creative Commons
Rifat Sarker Apu, Nazmul Hasan, Rubaiyet Iftekharul Haque

et al.

AIP Advances, Journal Year: 2025, Volume and Issue: 15(3)

Published: March 1, 2025

The physical, magneto-electronic, optical, and transport characteristics of the noble inorganic f-electron-based double perovskite Sr2PrSnO6 are analyzed, with first-principles density functional theory (DFT) computation for advanced spintronics, optoelectronic, magneto-RAM applications. DFT-optimized tolerance factor, formation enthalpy (ΔHf), structural parameters confirm ferromagnetic state’s stability in cubic phase. states profiles electronic energy band from generalized-gradient approximation + Perdew–Berke–Ernzerhof demonstrate half-metallic behavior, exhibiting maximal spin polarization at Fermi level dominance by Pr-f orbital on event spin-polarized edge behavior. Thereby, Pr-Sn-based resembles where total magnetic moment is 3.6 μB, primarily originating Pr Sn atoms B-site. optical properties Sr2PrSnO6, including high UV absorption, dielectric function, low reflectivity, refractive index lower energies, conductivity, indicate its potential optoelectronic devices. elastic that ductile, enhancing suitability use practical industry. Finally, thermodynamic were examined temperatures ranging 100 to 1000 K. analysis parameters, namely Seebeck coefficient, power thermoelectrical shows material’s enhanced performance higher temperatures, providing insights into applications spintronics thermoelectric technologies.

Language: Английский

Citations

0
Studying supercapacitance and thermoelectric performance of semiconductor BaTiO3 along with its halfmetal alloy of BaTiFO2: A DFT… DOI
Fatemeh Shirvani, Mohammad Reza Jafari, Aliasghar Shokri

et al.

Journal of Physics and Chemistry of Solids, Journal Year: 2024, Volume and Issue: 193, P. 112173 - 112173

Published: June 28, 2024

Language: Английский

Citations

3
Computational and Experimental Evaluation of the corrosion inhibition of Magnesium in the presence of Acids/Esters in saline solutions DOI Creative Commons
Alexander I. Ikeuba,

Lubem Aaondooakaa,

William E. Azogor

et al.

Current Research in Green and Sustainable Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 100452 - 100452

Published: April 1, 2025

Language: Английский

Citations

0
KXH 3 (X = Ca, Sc, Ti, Ni) Hydride Perovskites: A DFT Study for Physical Properties and Hydrogen Storage Capability DOI Creative Commons
Muhammad Awais Rehman,

Zia Ur Rehman,

Muhammad Usman

et al.

Research Square (Research Square), Journal Year: 2023, Volume and Issue: unknown

Published: Nov. 30, 2023

Abstract The present study has been performed with the help of density functional theory to investigate structural, electronic, hydrogen storage, mechanical, thermal, and optical properties KXH 3 (X = Ca, Sc, Ti, & Ni) hydride perovskites. lattice parameters are calculated by using GGA-PBE found as 4.482 Å, 4.154 3.974 3.686 Å for KCaH , KScH KTiH KNiH respectively. electronic reveal that all materials exhibit metallic behavior except 3, which shows a semiconducting behavior. population analysis suggests these compounds can store due their strong bonds long bond lengths. dynamic mechanical stability predict studied be experimentally synthesized thermodynamically mechanically stable. gravimetric ratio storage capacities 3.646 wt%, 3.452 3.346 3.005 wt% temperatures desorption follows: 442.40 K 518.68 592.47 614.82 formation energy was analyzed in range − 57.822 -80.358 KJ/mol.H 2 . These suggest capable applications.

Language: Английский

Citations

5
Ab-initio study of structural, electronic, phonon, X-ray spectroscopy, and the optoelectronic properties of D-block metals (Cr, Mn, Co, and Ni) substitution of barium oxide based-perovskites DOI Creative Commons
Ededet A. Eno, Daniel Etiese, K. Pathmanathan

et al.

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100321 - 100321

Published: Sept. 27, 2023

Recently, transition metal doped superlattice has shown an anomalous optical band gap of 1.6 eV, about 1 eV lower than either parent element (Barium) majorly, making it appropriate for several applications including magnetism and superconducting materials. In the current study, structural, electronic, phonon, thermodynamic, magnetic ordering BaXO3 (X = Cr, Mn, Co, Ni) been examined using density functional theory (DFT). From results, investigated materials show a ferromagnetic behavior with range 0.95-1.04 average absolute magnetization are 2.64, 3.67, 3.19, 0.01 Bohr magneton/cell BaCrO3, BaMnO3, BaCoO3, BaNiO3, respectively. Furthermore, is conceivable that Compton profiles BaXO3(X= due to substantial exchange-correlation dependence their profiles, which from phonon X-ray distributions, thermodynamic calculation, mechanically portrayed features BaXO3. It was further discovered doping could increase each TM (Cr, atom's moment. This study demonstrates novel method utilizing this revolutionary kind cubic ferrites spintronic in solid-state electronics.

Language: Английский

Citations

2
The DFT study of the structural, hydrogen, electronic, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, & Ni) perovskites for H2 storage applications DOI
Muhammad Awais Rehman,

Jawaria Fatima,

Zia Ur Rehman

et al.

Structural Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: July 26, 2024

Language: Английский

Citations

0
Electrochemical Performance of Locust Bean Waste and Coal in a Molten Carbonate Direct Carbon Fuel Cell DOI
Emmanuel Yakubu, Alexander I. Ikeuba, Chigoziri N. Njoku

et al.

Deleted Journal, Journal Year: 2024, Volume and Issue: 5, P. 100041 - 100041

Published: Dec. 10, 2024

Language: Английский

Citations

0
The DFT study of the structural, hydrogen, electronic, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, & Ni) perovskites for H2 storage applications DOI Creative Commons
Muhammad Awais Rehman,

Zia Ur Rehman,

Muhammad Usman

et al.

Research Square (Research Square), Journal Year: 2024, Volume and Issue: unknown

Published: May 30, 2024

Abstract In this study, we employ density functional theory calculations to comprehensively investigate the structural, electronic, hydrogen storage capacity, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, & Ni) hydride perovskites, unveiling their potential for H2 applications. The lattice parameters, calculated using GGA-PBE functional, are found be 4.482 Å, 4.154 3.974 3.686 Å KCaH3, KScH3, KTiH3, KNiH3, respectively. Interestingly, electronic structure analysis reveals that while KNiH3 exhibit metallic behavior, KCaH3 stands out as a semiconductor. Population indicates these compounds possess strong due bonding long bond lengths. Furthermore, investigation dynamic mechanical stability suggests studied materials promising candidates experimental synthesis, they both thermodynamic stability. Gravimetric capacities 3.646 wt%, 3.452 3.346 3.005 wt% desorption temperatures 442.40 K 518.68 592.47 614.82 indicating suitability applications within practical operating temperature ranges. Novelty Statement: present comprehensive theoretical novel perovskite KXH3(X Ni), encompassing storage, properties. To best our knowledge, is first report providing insights into unexplored compounds, no previous or studies have been conducted on them.

Language: Английский

Citations

0