First-principles calculations of dynamical and thermodynamic properties of cuprite doped with silver (Cu<sub>2(1−x)</sub>Ag<sub>2x</sub>O)

Musari, A. A.; Joubert, Daniel P.; Adebayo, G.A.

doi:10.1088/2053-1591/aabd2a

Cited by 5 publications

(2 citation statements)

References 31 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Also, observations indicate that D2 corrections decrease the percentage difference and yield values closer to the experiment when compared to D3. The total energy of the Ag 2 O unit cell is calculated to be À358.316 Ry, which agrees well with the one reported by Musari et al 56…”

Section: Crystal Structure Of Ag 4 Osupporting

confidence: 90%

Computational mechanistic insights on Ag₂O as a host for Li in lithium-ion batteries

Priyadarshini¹,

Venkatachalam²,

Harinipriya³

2022

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

Section: Crystal Structure Of Ag 4 Osupporting

confidence: 90%

Computational mechanistic insights on Ag₂O as a host for Li in lithium-ion batteries

Priyadarshini¹,

Venkatachalam²,

Harinipriya³

2022

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…The variable cell relaxed total energy of Ag 4 O 2 from the present study, -358.316 Ry is in agreement with that of -358.094 Ry estimated by Musari et al 52 Adsorption pattern of Na atoms on Ag 4 O 2 supercell.-In the present work, 2 × 2 × 3 Ag 4 O 2 supercell (cf. Supplementary Material S1 for cell parameters) has been considered for the adsorption studies of one and two Na atom(s) at various sites.…”

Section: Resultssupporting

confidence: 92%

A DFT Approach and Perspective of Sodiation in Ag₂O Host: Exploration towards Sodium Batteries

Priyadarshini,

Sudha,

Harinipriya

2023

J. Electrochem. Soc.

View full text Add to dashboard Cite

Inspired by the high volumetric energy density and biocompatibility of Ag2O, an exploration of the sodiation mechanism with one and two Na atom(s) per Ag2O unit cell has been carried out. Here, Na adsorbed at tetrahedral interstitial site (TIS) of Ag2O emerges to be the most stable with energy of –6.98 eV leading to the formation of Na–Ag2O compound. The advancement of Ag2O towards a metallic state is evidenced by the absence of a forbidden energy gap in the band structure plot with Na inclusion. Also, the formed compound is confirmed from PDOS plots and by analysing the charges transferred between Na, Ag, and O atoms from CDDP. Further, when the concentration of Na is stepped up to two, the most stable TIS and Agsub sites exhibits an energy of –5.79 eV/Na atom. In this case, the Bader charge analysis reveals that Na prefers to form strong contacts with Ag and weak interactions with O, thus demonstrating the feasibility of alloying rather than the conversion product. Subsequently, NEB studies show that the surface diffusion of Na from one TIS to the adjacent unit requires a minimal activation energy thereby suggesting the suitability of Ag2O as an alloying host.

show abstract

Equilibrium Cu isotope fractionation in copper minerals: a first-principles study

Liu

et al. 2021

Chemical Geology

View full text Add to dashboard Cite

First-principles calculations of dynamical and thermodynamic properties of cuprite doped with silver (Cu_2(1−x)Ag_2xO)

Cited by 5 publications

References 31 publications

Computational mechanistic insights on Ag₂O as a host for Li in lithium-ion batteries

Computational mechanistic insights on Ag₂O as a host for Li in lithium-ion batteries

A DFT Approach and Perspective of Sodiation in Ag₂O Host: Exploration towards Sodium Batteries

Equilibrium Cu isotope fractionation in copper minerals: a first-principles study

Contact Info

Product

Resources

About

First-principles calculations of dynamical and thermodynamic properties of cuprite doped with silver (Cu2(1−x)Ag2xO)

Cited by 5 publications

References 31 publications

Computational mechanistic insights on Ag2O as a host for Li in lithium-ion batteries

Computational mechanistic insights on Ag2O as a host for Li in lithium-ion batteries

A DFT Approach and Perspective of Sodiation in Ag2O Host: Exploration towards Sodium Batteries

Equilibrium Cu isotope fractionation in copper minerals: a first-principles study

Contact Info

Product

Resources

About

First-principles calculations of dynamical and thermodynamic properties of cuprite doped with silver (Cu_2(1−x)Ag_2xO)

Computational mechanistic insights on Ag₂O as a host for Li in lithium-ion batteries

Computational mechanistic insights on Ag₂O as a host for Li in lithium-ion batteries

A DFT Approach and Perspective of Sodiation in Ag₂O Host: Exploration towards Sodium Batteries