Basic guidelines of the first− principles calculations for suitable selection of electrochemical Li storage materials: A review
In this work, practical ways of using first-principles and machine learning calculations in
rechargeable Li batteries to understand the associated electrochemical Li storage reactions …
rechargeable Li batteries to understand the associated electrochemical Li storage reactions …
[HTML][HTML] Computational design of promising 2D electrode materials for Li-ion and Li–S battery applications
Lithium-ion batteries (LIBs) and lithium-sulfur (Li–S) batteries are two types of energy
storage systems with significance in both scientific research and commercialization …
storage systems with significance in both scientific research and commercialization …
High-capacity hydrogen storage in zirconium decorated psi-graphene: acumen from density functional theory and molecular dynamics simulations
We have explored the hydrogen storage capacity of zirconium doped psi-graphene
employing Density Functional Theory. The Zr atom binds strongly on psi-graphene with a …
employing Density Functional Theory. The Zr atom binds strongly on psi-graphene with a …
Pristine and metal decorated biphenylene monolayer for enhanced adsorption of nitrobenzene: A DFT approach
This work reports a first-principles density functional theory (DFT) investigation of
nitrobenzene (NB) sensing in pristine and metal-decorated biphenylene (p-BP and m-BP …
nitrobenzene (NB) sensing in pristine and metal-decorated biphenylene (p-BP and m-BP …
Effect of biaxial strain and vacancy defects in 2D MoS2 monolayer for the sensing of nitrobenzene: A DFT investigation
Considering the increased release of toxic nitrobenzene (NB) molecules into the
atmosphere, proposing a sensor material that could effectively remove it from the …
atmosphere, proposing a sensor material that could effectively remove it from the …
First principles study on yttrium decorated BeN4 monolayer for reversible hydrogen storage
Hydrogen fuel is emergent as a foremost alternate energy basis in conveyance and other
usages. Fundamental to the progress of hydrogen economy is benign, competent and …
usages. Fundamental to the progress of hydrogen economy is benign, competent and …
Pristine and transition metal decorated holey graphyne monolayer as an ammonia sensor: insights from DFT simulations
The first-principles density functional theory method has been employed to comprehensively
investigate adsorption configurations, adsorption energies, electronic properties, and gas …
investigate adsorption configurations, adsorption energies, electronic properties, and gas …
A review of electrochemical glucose sensing based on transition metal phosphides
The alarming situation of the growing number of diabetic patients has called for a simple,
sensitive, and selective glucose sensor that is also stable and user-friendly. In this report, we …
sensitive, and selective glucose sensor that is also stable and user-friendly. In this report, we …
Predictive acid gas adsorption in rare earth DOBDC metal–organic frameworks via complementary cluster and periodic structure models
DJ Vogel, ZR Lee, CA Hanson… - The Journal of …, 2020 - ACS Publications
Eu-DOBDC metal–organic frameworks (MOFs) have demonstrated capabilities in the
adsorption of acid gases, indicating that other rare earth (RE)-DOBDC MOFs are promising …
adsorption of acid gases, indicating that other rare earth (RE)-DOBDC MOFs are promising …
Effect of applied potential on metal surfaces: Surface energy, Wulff shape and charge distribution
YA Alsunni, CB Musgrave - Applied Surface Science, 2023 - Elsevier
We use grand canonical density functional theory to predict the surface energies, Wulff
shapes, charge distributions and catalytically active sites of different metal surfaces under …
shapes, charge distributions and catalytically active sites of different metal surfaces under …