A5027424335- Mesoporous Materials and Catalysis
- Catalysis for Biomass Conversion
- Zeolite Catalysis and Synthesis
- Catalysis and Hydrodesulfurization Studies
- Electrocatalysts for Energy Conversion
- Adsorption and biosorption for pollutant removal
- Asymmetric Hydrogenation and Catalysis
- Lignin and Wood Chemistry
- Thermochemical Biomass Conversion Processes
- Spectroscopy and Quantum Chemical Studies
- Machine Learning in Materials Science
Mississippi State University
2019-2025
Unique surface chemistries of molybdenum carbide phases for H 2 dissociation with MLIP-based reactive molecular dynamics.
The catalytic properties of monometallic and bimetallic Ru Mo phosphides were evaluated for their ability to selectively hydrogenate furfural furfuryl alcohol.
In the liquid phase of heterogeneous catalysis, solvent plays an important role and governs kinetics thermodynamics a reaction. Although it is often difficult to quantify solvent, becomes particularly challenging when zeolite used as catalyst. This difficulty arises from complex nature liquid/zeolite interface different solvation environments around catalytically active sites. Here, we use ab initio molecular dynamics simulations probe local structure methanol water over MWW nanosheets with...
Lignin as a potential renewable source of biofuels, chemicals, and other value-added products has gained much attention. However, the complexity lignin structure poses significant challenge for developing efficient valorization techniques. As most processes involve solvothermal conditions to minimize energy cost, depolymerization is governed by reaction (temperature pressure) solvents. In this work, binding β-O-4 linkage consisting dimers on MWW two-dimensional (2D) zeolite investigated...
Liquid-phase heterogeneous catalysis using zeolites is important for biomass conversion to fuels and chemicals. There a substantial body of work on gas-phase sorption in with different topologies; however, studies investigating the diffusion complex molecules liquid medium into zeolitic nanopores are scarce. Here, we present molecular dynamics study understand aqueous β-d-glucose β-zeolite silicate at T = 395 K P 1 bar. Through 2-μs-long trajectories, reveal role solvent, kinetics pore...