Research Highlights

Computational works:

Computational study of the evolution of Ni-based catalysts during the dry reforming of methane

On-line Optimization of Integrated Carbon Capture and Conversion Process via the Ratings Concept: A Combined DFT and Microkinetic Modeling Approach

On the deactivation mechanisms of MnO2 electrocatalyst during operation in rechargeable zinc-air batteries studied via density functional theory

First-principles calculation on effects of oxygen vacancy on α-MnO2 and β-MnO2 during oxygen reduction reaction for rechargeable metal-air batteries

High-throughput materials screening algorithm based on first-principles density functional theory and artificial neural network for high-entropy alloys

First‐Principles Density Functional Theory and Machine Learning Technique for the Prediction of Water Adsorption Site on PtPd‐Based High‐Entropy‐Alloy Catalysts

First-principles active-site model design for high-entropy-alloy catalyst screening: The impact of host element selection on catalytic properties. Advanced Theory and Simulations

A density functional theory study on how γ-Al2O3 – Boehmite transformation affects carbon evolution during aqueous-phase reaction

On the enhanced performance of Pt-based high-entropy alloys catalyst during water–gas shift reaction: A density functional theory study

A DFT study on how vanadium affects hydrogen storage kinetics in magnesium nickel hydride

How can the PtPd-based high-entropy alloy triumphs conventional TWC catalyst during the NO reduction? A Density Functional Theory Study

The role of metal-doping on the enhanced electrocatalytic properties of α-MnO2 during oxygen reduction reaction

First-Principles Investigations on Effects of B-site Substitution (B = Mn, Fe, and Co) on La-based Perovskite Oxides as Bifunctional Electrocatalysts for Rechargeable Metal-Air Batteries

Computational works supported experiments:

A computational-experimental investigation on high ethylene selectivity in ethanol dehydration reaction found on WOx/ZrO2-activated carbon bi-support systems

Performance controlled via surface oxygen-vacancy in Ti-based oxide catalyst during methyl oleate epoxidation

A key role of soft and refractory coke in the deactivation of γ–Al2O3 catalysts during low-temperature methyl oleate epoxidation: An experiment and DFT study

Experimental and DFT investigations of the performance of ZrO2 catalysts modified with Ce, La, Y, Mg, and Ba oxides during methyl stearate ketonization

Ru tailored hydrous cobalt phosphate as a rational approach for high-performance alkaline oxygen evolution reaction

Experimental and computational study on roles of WOx promoting strong metal support promoter interaction in Pt catalysts during glycerol hydrogenolysis

A closer look inside TiO2 (P25) photocatalytic CO2/HCO3− reduction with water. Methane rate and selectivity enhancements

Experimental and DFT investigations on enhanced stability found on Re-, Rh-, and Nb-promoted Pt/WOx/γ-Al2O3 catalyst during aqueous-phase glycerol hydrogenolysis

Catalytic Hydrogenolysis of Lignin into Phenolics by Internal Hydrogen over Ru Catalyst

Experimental and computational investigation on underlying factors promoting high coke resistance in NiCo bimetallic catalysts during dry reforming of methane

Experimental works:

Deactivating and Non-Deactivating Coking Found on Ni-Based Catalysts during Combined Steam-Dry Reforming of Methane

Review articles:

First-principles-driven catalyst design protocol of 2D/2D heterostructures for electro-and photocatalytic nitrogen reduction reaction