Electronic and optical structural manipulation of NbS2 defects under strain: first-principles calculations

Ni, JunJie; Yang, Lu; Bao, Jinlin

doi:10.1007/s00894-023-05739-6

Cited by 2 publications

(2 citation statements)

References 41 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The Perdew–Burke–Ernzerhof (PBE) functional within the generalized gradient approximation (GGA) has been used for an approximate calculation of exchange–correlation energy, which describes the interaction between electrons and the interaction between electrons and ions. 29 In density functional theory calculations, the electronic wave function can be expanded in terms of a set of plane waves, known as the plane wave basis set. In unfolding the electronic wave function, the truncation energy is used to limit the energy range of the plane wave.…”

Section: Calculation Methods and Modelmentioning

confidence: 99%

Adsorption behavior of H₂O on the strontium bromide surface: first-principles and molecular dynamics calculations

Wang,

Yan,

Pan

2024

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

Section: Calculation Methods and Modelmentioning

confidence: 99%

Adsorption behavior of H₂O on the strontium bromide surface: first-principles and molecular dynamics calculations

Wang,

Yan,

Pan

2024

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…The Perdew−Burke−Ernzerhof function within the generalized gradient approximation has been used for an approximate calculation of exchange−correlation energy, which describes the interaction between electrons and the interaction between electrons and ions. 32 In density functional theory calculations, the electronic wave function can be expanded in terms of a set of plane waves known as the plane wave basis set. In unfolding the electronic wave function, the truncation energy is used to limit the energy range of the plane wave.…”

Section: ■ Introductionmentioning

confidence: 99%

Adsorption Behavior of Ammonia on Strontium Bromide Surface: First-Principles Study

Wang,

Yan,

Pan

et al. 2024

Langmuir

View full text Add to dashboard Cite

Thermochemical heat storage based on a gas–solid interaction is an effective long-term energy storage technology and is considered as one of the important technologies for the recovery of industrial waste heat and renewable energy sources such as solar energy. There are many working pairs used for thermochemical heat storage, among which ammonium halides are widely trusted for their good thermodynamic properties. It has attracted a lot of attention in the past decade, but it is still in the laboratory-scale research stage. In this study, the adsorption behavior of strontium bromide surfaces on the atomic scale is investigated using density functional theory with SrBr2/NH3 as the working pair. The optimal adsorption location of ammonia molecules on the strontium bromide surface is determined. Meanwhile, different metal atoms were doped to explore the microscopic factors affecting the adsorption. The energy barrier of the SrBr2/NH3 reaction was 4.507 kcal/mol, which was reduced to 4.145 kcal/mol after doping Mg. The thermodynamics of the Ca atoms doped with SrBr2 were significantly improved, with a reduction in the energy barrier to 0.727 kcal/mol. Comparing the three energy barrier results, Ca doping has a significant optimization effect on the thermal storage process. The results could provide relevant information for the investigation of thermochemical adsorption heat storage, provide insight into the adsorption mechanism of ammonium molecules on strontium bromide, and also facilitate the design of efficient composite adsorbents.

show abstract

Electronic and optical structural manipulation of NbS2 defects under strain: first-principles calculations

Cited by 2 publications

References 41 publications

Adsorption behavior of H₂O on the strontium bromide surface: first-principles and molecular dynamics calculations

Adsorption behavior of H₂O on the strontium bromide surface: first-principles and molecular dynamics calculations

Adsorption Behavior of Ammonia on Strontium Bromide Surface: First-Principles Study

Contact Info

Product

Resources

About

Electronic and optical structural manipulation of NbS2 defects under strain: first-principles calculations

Cited by 2 publications

References 41 publications

Adsorption behavior of H2O on the strontium bromide surface: first-principles and molecular dynamics calculations

Adsorption behavior of H2O on the strontium bromide surface: first-principles and molecular dynamics calculations

Adsorption Behavior of Ammonia on Strontium Bromide Surface: First-Principles Study

Contact Info

Product

Resources

About

Adsorption behavior of H₂O on the strontium bromide surface: first-principles and molecular dynamics calculations

Adsorption behavior of H₂O on the strontium bromide surface: first-principles and molecular dynamics calculations