A first-principles study on two-dimensional tetragonal samarium nitride as a novel photocatalyst for hydrogen production

Azmat, Mian; Majid, Abdul; Alkhedher, Mohammad; Haider, Sajjad; Akhtar, Muhammad Saeed

doi:10.1016/j.ijhydene.2023.04.248

Cited by 10 publications

(7 citation statements)

References 64 publications

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“…The DFT calculations were conducted in the Vienna Ab Initio Simulation Package (VASP) , to examine the structural, electronic, and optical properties of pristine and Er-doped VO 2 . The projector augmented wave was employed for core electrons and generalized gradient approximation (GGA) with Perdew–Burke–Ernzerhof (PBE) exchange–correlation functional was used to deal with valence electrons.…”

Section: Methodsmentioning

confidence: 99%

Optimizing Phase Transition and Thermochromic Performance of Vanadium Dioxide Thin Films via Erbium Doping

Azmat,

Yang,

Jin

et al. 2024

ACS Appl. Opt. Mater.

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Vanadium dioxide (VO 2 ) with a thermally driven phase transition is considered the most attractive thermochromic material for smart window applications. However, it is still challenging to optimize its phase transition temperature (T MIT ), luminous transmittance (Tr lum ), and solar modulation (ΔTr sol ) simultaneously for practical applications. In this work, erbium (Er)-doped VO 2 thin films were synthesized on the c-cut sapphire substrate to improve the thermochromic performance. At 4% single-element doping concentration, Er-doped VO 2 thin film significantly lowers the T MIT at a rate of ∼5 °C/at. % Er accompanied by an increase in both Tr lum and ΔTr sol . Moreover, Er-doped VO 2 films also preserved phase transition sharpness and excellent infrared modulation ability. The role of erbium doping and MIT mechanism are comprehensively explained by experimentation and DFT calculations unveiling the promising future of Er-doped VO 2 for next-generation energy-saving smart windows and optical switching devices.

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Section: Methodsmentioning

confidence: 99%

Optimizing Phase Transition and Thermochromic Performance of Vanadium Dioxide Thin Films via Erbium Doping

Azmat,

Yang,

Jin

et al. 2024

ACS Appl. Opt. Mater.

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“…We conducted diffusion coefficient calculations (Figure ) for lithium diffusion in Mn 2 O 3 and Mn 3 O 4 across a broad temperature range spanning from 300 to 800 K, which involves molecular dynamics (MD) simulations, utilizing the NVT ensemble along with a Berendsen thermostat. , …”

Section: Resultsmentioning

confidence: 99%

Phase-Dependent Properties of Manganese Oxides and Applications in Electrovoltaics

Batool,

Majid,

Ahmad

et al. 2024

ACS Omega

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This study reports first-principles predictions as well as experimental synthesis of manganese oxide nanoparticles under different conditions. The theoretical part of the work comprised density functional theory (DFT)-based calculations and first-principles molecular dynamics (MD) simulations. The extensive research efforts and the current challenges in enhancing the performance of the lithium-ion battery (LIB) provided motivation to explore the potential of these materials for use as an anode in the battery. The structural analysis of the synthesized samples carried out using X-ray diffraction (XRD) confirmed the tetragonal structure of Mn 3 O 4 on heating at 450 and 550 °C and the cubic structure of Mn 2 O 3 on heating at 650 °C. The structures are found in the form of nanoparticles at 450 and 550 °C, but at 650 °C, the material appeared in the form of a nanoporous structure. Further, we investigated the electrochemical functionality of Mn 2 O 3 and Mn 3 O 4 as anode materials for utilization in LIBs via MD simulations. Based on the investigations of their electrical, structural, diffusion, and storage behavior, the anodic character of Mn 2 O 3 and Mn 3 O 4 is predicted. The findings indicated that 10 lithium atoms adsorb on Mn 2 O 3 , whereas 5 lithium atoms adsorb on Mn 3 O 4 when saturation is taken into account. The storage capacities of Mn 2 O 3 and Mn 3 O 4 are estimated to be 1697 and 585 mAh g −1 , respectively. The maximum value of lithium insertion voltage per Li in Mn 2 O 3 is 0.93 and 0.22 V in Mn 3 O 4 . Further, the diffusion coefficient values are found as 2.69 × 10 −9 and 2.65 × 10 −10 m 2 s −1 for Mn 2 O 3 and Mn 3 O 4 , respectively, at 300 K. The climbing image nudged elastic band method (Cl-NEB) was implemented, which revealed activation energy barriers of Li as 0.30 and 0.75 eV for Mn 2 O 3 and Mn 3 O 4 , respectively. The findings of the work revealed high specific capacity, low Li diffusion energy barrier, and low open circuit voltage for the Mn 2 O 3 -based anode for use in LIBs.

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“…The structural and electronic changes induced by W, Er, and Er–W-doped VO 2 were computed through the Vienna ab initio simulation package (VASP) based on DFT, − and computational details have been provided in the Supporting Information. The optimized lattice constants of the studied configurations are presented in Table S1 in the Supporting Information, and the observed lattice expansion along the b -axis on doping is against our XRD results.…”

Section: Results and Discussionmentioning

confidence: 99%

Enhancing Thermochromic Properties for Thermal Regulation: A Synergistic Study of Er–W-Codoped Vanadium Dioxide (VO₂)

Azmat,

Shoaib,

Hajra

et al. 2024

ACS Appl. Energy Mater.

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A vanadium dioxide (VO 2 )-based thermochromic passive smart window is an ideal energy-efficient solution to maintain the subambient temperature of a building in all seasons for energy savings. A high metal−insulator transition temperature (T MIT ), low visible transmittance (Tr lum ), and poor solar modulation (ΔTr sol ) of VO 2 hinder its widespread adoption. W doping effectively lowers the T MIT of VO 2 but adversely affects Tr lum and infrared (IR) modulation. To lower the T MIT and enhance Tr lum along with better IR modulation, an Er−W codoping approach is proposed in this work by producing synergy effects. Incorporating Er ions in W-doped VO 2 significantly lowers the T MIT further and improves the Tr lum and ΔTr sol by ∼1.9 and ∼1.8 times, respectively. In the Er−W-codoped VO 2 M-phase, W and Er dopants lead to the creation of localized electrons and holes near neighboring vanadium atoms, resulting in an uncompensated charge within the host lattice. Additionally, the Er−W codoping destabilizes M-phase by softening V−V dimers and introducing indirect 3d−4f hybridization, resulting in a reduction in the T MIT . The combined effect of Er−W codoping in VO 2 has been elucidated through both experimental and density functional theory investigations. This study demonstrates that Er−W codoping could serve as a promising approach for developing VO 2 -based passive smart windows.

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A first-principles study on two-dimensional tetragonal samarium nitride as a novel photocatalyst for hydrogen production

Cited by 10 publications

References 64 publications

Optimizing Phase Transition and Thermochromic Performance of Vanadium Dioxide Thin Films via Erbium Doping

Optimizing Phase Transition and Thermochromic Performance of Vanadium Dioxide Thin Films via Erbium Doping

Phase-Dependent Properties of Manganese Oxides and Applications in Electrovoltaics

Enhancing Thermochromic Properties for Thermal Regulation: A Synergistic Study of Er–W-Codoped Vanadium Dioxide (VO₂)

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A first-principles study on two-dimensional tetragonal samarium nitride as a novel photocatalyst for hydrogen production

Cited by 10 publications

References 64 publications

Optimizing Phase Transition and Thermochromic Performance of Vanadium Dioxide Thin Films via Erbium Doping

Optimizing Phase Transition and Thermochromic Performance of Vanadium Dioxide Thin Films via Erbium Doping

Phase-Dependent Properties of Manganese Oxides and Applications in Electrovoltaics

Enhancing Thermochromic Properties for Thermal Regulation: A Synergistic Study of Er–W-Codoped Vanadium Dioxide (VO2)

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Enhancing Thermochromic Properties for Thermal Regulation: A Synergistic Study of Er–W-Codoped Vanadium Dioxide (VO₂)