A5044378348- Machine Learning in Materials Science
- Zeolite Catalysis and Synthesis
- Catalytic Processes in Materials Science
- Plasma Applications and Diagnostics
- Advanced Chemical Physics Studies
- Synthesis and Biological Evaluation
- Copper-based nanomaterials and applications
- Phenothiazines and Benzothiazines Synthesis and Activities
- Chemical Reactions and Isotopes
- Chemical Synthesis and Analysis
- Chemical Thermodynamics and Molecular Structure
- Ammonia Synthesis and Nitrogen Reduction
- Advanced Photocatalysis Techniques
- Crystallography and molecular interactions
- Molecular Junctions and Nanostructures
- Hydrogen Storage and Materials
- Metal-Organic Frameworks: Synthesis and Applications
- Graphene research and applications
- Surface Chemistry and Catalysis
University of Notre Dame
2021-2023
Montclair State University
2016-2017
Performance of the random phase approximation (RPA) is tested for thermochemistry and geometries transition-metal chemistry using various benchmarks obtained either computationally or experimentally. Comparison made to popular (semi)local meta- hybrid density functionals as well second-order Møller–Plesset perturbation theory (MP2) its spin-component-scaled derivatives. The benchmark sets include reaction energies, barrier heights, dissociation energies prototype bond-activation reactions, a...
Plasma-assisted catalysis is an emerging technology for the atmospheric pressure and low bulk gas temperature synthesis of ammonia from molecular nitrogen hydrogen. Direct evidence plasma-induced surface reaction intermediates relevant to production, including hydrides NHx (x = 1, 2, 3) species, has remained elusive. Here we report inelastic neutron scattering (INS) observations alumina-supported Ni particles after treatment with N2 H2 plasmas. INS experiments reveal presence species on...
ADVERTISEMENT RETURN TO ISSUEEditorialNEXTRecent Advances in Plasma CatalysisChang YanChang YanDepartment of Chemical and Biomolecular Engineering, University Notre Dame, Indiana 46556, United StatesMore by Chang Yan, Craig WaittCraig WaittDepartment Chemistry Biochemistry, Waitthttps://orcid.org/0000-0003-4189-4103, Ibukunoluwa AkintolaIbukunoluwa AkintolaDepartment Aerospace Mechanical Akintola, Garam LeeGaram LeeDepartment Leehttps://orcid.org/0000-0002-1549-9321, Justin EasaJustin...
Adsorption free energies are fundamental to surface chemistry and catalysis. Standard models combine some assumed analytical form of the translational potential energy surface, often parametrized against density functional theory (DFT) calculations, with an expression for resultant densities states (DOS), energy, entropy. Here we compare performance such numerical evaluations DOS thermodynamic functions derived from solutions Schrödinger equation. We results a (PES) nudged eleastic band...
The guest–host interaction energy (GHIE) is often used as a predictor of the tendency organic structure-directing agents (OSDAs) to promote crystallization particular zeolite topology. Here, we explore reliability GHIE predict OSDA preferences for CHA versus AEI, chosen because they have similar pore volumes, are constructed from same secondary building units, perform chemistries, and crystallized by OSDAs. We show that predictions sensitive choice model sampling method some sets set...
ADVERTISEMENT RETURN TO ISSUEEditorialNEXTRecent Advances in Plasma CatalysisChang YanChang YanDepartment of Chemical and Biomolecular Engineering, University Notre Dame, Indiana 46556, United StatesMore by Chang Yan, Craig WaittCraig WaittDepartment Chemistry Biochemistry, Waitthttps://orcid.org/0000-0003-4189-4103, Ibukunoluwa AkintolaIbukunoluwa AkintolaDepartment Aerospace Mechanical Akintola, Garam LeeGaram LeeDepartment Leehttps://orcid.org/0000-0002-1549-9321, Justin EasaJustin...