XSEDE Scholars Program

Scholar Michael Taft

Michael Taft (North Carolina A&T University; chemical engineering)

Project Title: Computational study of adsorption of Cu and Ni Metallic clusters on Titania(TiO2) and Cerium Oxide(CeO2) Surface

Research Advisor: Divi Venkatswarlu, Department of Chemistry and Chemical Engineering North Carolina Agricultural and Technical State University

HPC Resources: Stampede

Hydrogen is an alternative energy resource that can be extracted from methanol for the use in commercial and mobile applications. This process is called methanol steam reforming (MSR). MSR, a catalytic process, has a very complex reaction network with several pathways leading to H2 + CO2 products [1,2,3]. The MSR process takes place in the presence of a metal catalyst/support framework. The structural and chemical properties of the catalysts and support are areas where the reaction efficiency for hydrogen production can be improved. Experimentally, many metal catalysts over various support have been studied. [6,7,8] Yet, these experiments are limited in providing details about the properties and interactions of catalyst and support specifically at the molecular level. Thus, there is an innate desire to capture perceived critical information about those molecular level interactions provided only through a computational approach. Construction of molecular model systems will provide the visual insight for the molecular investigation of catalyst and catalyst-support properties along with their energetic binding behavior.The goals of the project are: (1) to develop energetically stable monometallic Cu and Ni catalysts using a complementary combination of Birmingham Cluster Genetic Algorithm (BCGA) combined with Gupta potential and density functional theory (DFT) calculations using NWchem (2) perform adsorption studies of Cu and Ni clusters on titania (TiO2) and cerium oxide (CeO2) substrates. We will employ periodic DFT calculations using the Quantum Expresso package and employ a basis set of plane waves, ultrasoft pseudopotentials and the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. The results will help us clarify the importance of energetically favorable catalytic framework between catalyst and support, for the overall improvement of methanol steam reforming (MSR).