Toward Large-Capacity and High-Stability Lithium Storages via Constructing Quinone–2D-MnO2-Pillared Structures

DFT exploration of sensor performances of two-dimensional WO3 to ten small gases in terms of work function and band gap changes and I-V responses

Single Nb or W Atom-Embedded BP Monolayers as Highly Selective and Stable Electrocatalysts for Nitrogen Fixation with Low-Onset Potentials

Highly stable Mo-doped Fe2P and Fe3P monolayers as low-onset-potential electrocatalysts for nitrogen fixation

High storage capacity and small volume change of potassium-intercalation into novel vanadium oxychalcogenide monolayers V2S2O, V2Se2O and V2Te2O: An ab initio DFT investigation

Singlet oxygen vs. triplet oxygen: functions of 2D-MoO3 catalysts in conquering catastrophic parasitic-reactions in lithium– and sodium–oxygen batteries

Theoretical Exploration of Single-Layer Tl2O as a Catalyst in Lithium–Oxygen Battery Cathodes

Stabilities of group-III phosphide (MP, M = B, Al, Ga and In) monolayers in oxygen and water environments

A Theoretical Analysis on the Oxidation and Water Dissociation Resistance on Group‐IV Phosphide Monolayers

Adsorptive removal of Cr3+, Cu2+ and Ni2+ ions by magnetic Fe3O4@alkali-treated coal fly ash

Effect of Defects and Solvents on Silicene Cathode of Nonaqueous Lithium–Oxygen Batteries: A Theoretical Investigation

Molecular dynamics simulations of stability at the early stages of silica materials preparation

N2O adsorption and decomposition over ZnO(0001) doped graphene: Density functional theory calculations

Possibility of bare and functionalized niobium carbide MXenes for electrode materials of supercapacitors and field emitters

Determination of Solubility of Sodium Salts in Aqueous Surfactant and STPP Solutions Using an Ion Selective Electrode

Prediction of Mobility, Enhanced Storage Capacity, and Volume Change during Sodiation on Interlayer-Expanded Functionalized Ti3C2 MXene Anode Materials for Sodium-Ion Batteries

Adsorption and substitution effects of Mg on the growth of calcium sulfate hemihydrate: An ab initio DFT study

Density functional theory study on ion adsorption and electroosmotic flow in a membrane with charged cylindrical pores

N2O + CO reaction over Si- and Se-doped graphenes: An ab initio DFT study

A dispersion-corrected DFT study on adsorption of battery active materials anthraquinone and its derivatives on monolayer graphene and h-BN

Binding Energy and Work Function of Organic Electrode Materials Phenanthraquinone, Pyromellitic Dianhydride and Their Derivatives Adsorbed on Graphene