A5087917712- Catalytic Processes in Materials Science
- Advanced Photocatalysis Techniques
- Ammonia Synthesis and Nitrogen Reduction
- Machine Learning in Materials Science
- TiO2 Photocatalysis and Solar Cells
- Catalysis and Oxidation Reactions
- Electrocatalysts for Energy Conversion
- Advanced Chemical Physics Studies
- Nanomaterials for catalytic reactions
Georgia Institute of Technology
2023-2024
We present an application of deep-learning convolutional neural network atomic surface structures using and Voronoi polyhedra-based neighbor information to predict adsorbate binding energies for the in catalysis.
Anthropogenic activities have disrupted the natural nitrogen cycle, increasing level of contaminants in water. Nitrogen are harmful to humans and environment. This motivates research on advanced decarbonized treatment technologies that capable removing or valorizing waste found In this context, electrocatalytic conversion inorganic- organic-based compounds has emerged as an important approach is upconverting into valuable compounds. differs from state-of-the-art wastewater treatment, which...
Increasing interest in the sustainable synthesis of ammonia, nitrates, and urea has led to an increase studies catalytic conversion between nitrogen-containing compounds using heterogeneous catalysts. Density functional theory (DFT) is commonly employed obtain molecular-scale insight into these reactions, but there have been relatively few assessments exchange-correlation functionals that are best suited for catalysis nitrogen compounds. Here, we assess a range ranging from generalized...
Titanium dioxide is the most studied photocatalytic material and has been reported to be active for a wide range of reactions, including oxidation hydrocarbons reduction nitrogen. However, molecular-scale interactions between titania photocatalyst dinitrogen are still debated, particularly in presence hydrocarbons. Here, we used several spectroscopic computational techniques identify among nitrogen, methanol, under illumination. Electron paramagnetic resonance spectroscopy (EPR) allowed us...
We present an application of deep-learning convolutional neural network atomic surface structures using and Voronoi polyhedra-based neighbor information to predict adsorbate binding energies for the in catalysis.
Titanium dioxide is the most studied photocatalytic material and has been reported to be active for a wide range of reactions including oxidation hydrocarbons reduction nitrogen. However, molecular-scale interactions between titania photocatalyst dinitrogen are still debated, particularly in presence hydrocarbons. Here, we used several spectroscopic computational techniques identify nitrogen, methanol, under illumination. Electron paramagnetic resonance spectroscopy (EPR) allowed us observe...
Photocatalytic nitrogen fixation has the potential to provide a greener route for producing nitrogen-based fertilizers under ambient conditions. Computational screening is promising discover new materials process, but requires identifying "descriptors" that can be efficiently computed. In this work, we argue selectivity toward adsorption of molecular and oxygen act as key descriptor. A catalyst selectively adsorb resist poisoning other molecules present in air facilitate process We framework...
Increasing interest in sustainable synthesis of ammonia, nitrates, and urea has led to an increase studies catalytic conversion between nitrogen-containing compounds using heterogeneous catalysts. Density functional theory (DFT) is commonly employed obtain molecular-scale insight into these reactions, but there have been relatively few assessments the exchange-correlation functionals that are best suited for catalysis nitrogen compounds. Here, we assess a range ranging from generalized...
Photocatalytic nitrogen fixation has the potential to provide a greener route for producing nitrogen-based fertilizers under ambient conditions. Computational screening is promising discover new materials process, but requires identifying "descriptors" that can be efficiently computed. In this work, we argue selectivity toward adsorption of molecular and oxygen act as key descriptor. A catalyst selectively adsorb resist poisoning other molecules present in air facilitate process We framework...