#Yang-Xin Yu

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

化工热力学实验室 , 清华大学

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

化工热力学实验室 , 清华大学

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

化工热力学实验室 , 清华大学

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

化工热力学实验室 , 清华大学

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

化工热力学实验室 , 清华大学

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

化工热力学实验室 , 清华大学

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

化工热力学实验室 , 清华大学

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

化工热力学实验室 , 清华大学

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

化工热力学实验室 , 清华大学

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

化工热力学实验室 , 清华大学

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

化工热力学实验室 , 清华大学

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

化工热力学实验室 , 清华大学

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

化工热力学实验室 , 清华大学

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

化工热力学实验室 , 清华大学

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

化工热力学实验室 , 清华大学

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

化工热力学实验室 , 清华大学

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

化工热力学实验室 , 清华大学

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

化工热力学实验室 , 清华大学

Work Functions of Pristine and Heteroatom-Doped Graphenes under Different External Electric Fields: An ab Initio DFT Study

化工热力学实验室 , 清华大学

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

化工热力学实验室 , 清华大学

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

化工热力学实验室 , 清华大学

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

化工热力学实验室 , 清华大学

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