Design principles for zero-strain Li-ion cathodes
The cycling of cathode materials for Li-ion batteries is often accompanied by a change in
volume, posing a challenge to the integrity of cathode particles and electrolyte/cathode …
volume, posing a challenge to the integrity of cathode particles and electrolyte/cathode …
Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems:
SCAN+ rVV 10 has been demonstrated to be a versatile van der Waals (vdW) density
functional that delivers good predictions of both energetic and structural properties for many …
functional that delivers good predictions of both energetic and structural properties for many …
Overview of photonic devices based on functional material-integrated photonic crystal fibers
X Wang, S Li, T Cheng, J Li - Journal of Physics D: Applied …, 2022 - iopscience.iop.org
Photonic crystal fibers (PCFs) have brought tremendous advancements due to their
predominant feature of a peculiar air-hole arrangement in the 2D direction. Functional …
predominant feature of a peculiar air-hole arrangement in the 2D direction. Functional …
Coverage-dependent adsorption of small gas molecules on black phosphorene: a DFT study
Abstract Using Density Functional Theory (DFT), we perform a detailed computational study
to explore the adsorption behaviors of NH 3, NO, NO 2, CO and CO 2 gas molecules on a …
to explore the adsorption behaviors of NH 3, NO, NO 2, CO and CO 2 gas molecules on a …
Oxidation of Mo-Terminated Pit Edges in MoS2 Monolayer
LM Farigliano, CM Monzón-Somazzi… - The Journal of …, 2024 - ACS Publications
We employed ab initio molecular dynamics simulations to investigate the oxidation of MoS2
triangular pits with oxidized zz-Mo edges. The purpose of this work is to characterize …
triangular pits with oxidized zz-Mo edges. The purpose of this work is to characterize …
Effects of interstitial water and alkali cations on the expansion, intercalation potential, and orbital coupling of nickel hexacyanoferrate from first principles
Prussian blue analogs (PBAs) are an important material class for aqueous electrochemical
separations and energy storage owing to their ability to reversibly intercalate monovalent …
separations and energy storage owing to their ability to reversibly intercalate monovalent …
[HTML][HTML] Density functional theory study of physisorption of ionic liquid pairs on hydroxylated and oxygen terminated α-SiO2 (001) surfaces
In this work, we investigate the ion pair tetramethylphosphonium cation,[P 1, 1, 1, 1]+, and
bis (oxalato) borate anion,[BOB]−, as a model system for the study of ionic liquids interacting …
bis (oxalato) borate anion,[BOB]−, as a model system for the study of ionic liquids interacting …
Adsorption and dissociation of Cl2 on CuO (111) surface with first-principles study
X Yao, P Deng, Q Yu, W Yu, X Chen - Surface Science, 2023 - Elsevier
The first principle calculation based on density functional theory (DFT) was used to discuss
the adsorption and dissociation behaviors of Cl 2 on the perfect and oxygen-deficient …
the adsorption and dissociation behaviors of Cl 2 on the perfect and oxygen-deficient …
Strategy to enhance the performance of spin field effect transistors-insert effective intermediate layer graphene
T Wang, SC Zhu, F Liu - Journal of Physics D: Applied Physics, 2024 - iopscience.iop.org
Novel spin field effect transistors (FETs) with metal contacts are designed to reduce the high
Schottky barrier height (SBH) due to Fermi pinning, reducing energy consumption and …
Schottky barrier height (SBH) due to Fermi pinning, reducing energy consumption and …
[HTML][HTML] Describing adsorption of benzene, thiophene, and xenon on coinage metals by using the Zaremba–Kohn theory-based model
Semilocal (SL) density functional approximations (DFAs) are widely applied but have
limitations due to their inability to incorporate long-range van der Waals (vdW) interaction …
limitations due to their inability to incorporate long-range van der Waals (vdW) interaction …