Jiabo Le

Modular Design of Highly Stable Semiconducting Porous Coordination Polymer for Efficient Electrosynthesis of Ammonia

Properties of the Pt(111)/electrolyte electrochemical interface studied with a hybrid DFT–solvation approach

A critical review on the treatment of dye-containing wastewater: Ecotoxicological and health concerns of textile dyes and possible remediation approaches for environmental safety

Ampere-level current density ammonia electrochemical synthesis using CuCo nanosheets simulating nitrite reductase bifunctional nature

Quantifying electron-transfer in liquid-solid contact electrification and the formation of electric double-layer

Atomistic modeling of electrocatalysis: Are we there yet?

Triboelectric Nanogenerator (TENG)—Sparking an Energy and Sensor Revolution

Perspective on theoretical methods and modeling relating to electro-catalysis processes

Deprotonation and cation adsorption on the NiOOH/water interface: A grand-canonical first-principles investigation

Toward an Atomic-Scale Understanding of Electrochemical Interface Structure and Dynamics

Criterion for finding the optimal electrocatalyst at any overpotential

Smart wound dressings for wound healing

Modelling the electric double layer at electrode/electrolyte interfaces

Water electrolysis: from textbook knowledge to the latest scientific strategies and industrial developments

Host–Guest Assembly of H-Bonding Networks in Covalent Organic Frameworks for Ultrafast and Anhydrous Proton Transfer

Proton conductive covalent organic frameworks

Tuning proton dissociation energy in proton carrier doped 2D covalent organic frameworks for anhydrous proton conduction at elevated temperature

Covalent organic framework-based materials for energy applications

Dynamics and Proton Conduction of Heterogeneously Confined Imidazole in Porous Coordination Polymers

Grand-Canonical Model of Electrochemical Double Layers from a Hybrid Density–Potential Functional

Strategy for improving the activity and selectivity of CO2 electroreduction on flexible carbon materials for carbon neutral

The hydrogen evolution reaction: from material to interfacial descriptors

Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics

In situ probing electrified interfacial water structures at atomically flat surfaces

Theoretical insight into the vibrational spectra of metal–water interfaces from density functional theory based molecular dynamics

Theory on optimizing the activity of electrocatalytic proton coupled electron transfer reactions

The structure of metal-water interface at the potential of zero charge from density functional theory-based molecular dynamics

Modeling electrochemical interfaces from ab initio molecular dynamics: water adsorption on metal surfaces at potential of zero charge

Early Stages of Electrochemical Oxidation of Cu(111) and Polycrystalline Cu Surfaces Revealed by in Situ Raman Spectroscopy

Simple Transformation of Covalent Organic Frameworks to Highly Proton-Conductive Electrolytes