Dr. Hansel Motalvo-Castro

Dr. Hansel A. Montalvo-Castro earned his B.S. (2019) in Chemical Engineering from the University of Puerto Rico at Mayagüez and his Ph.D. (2025) in Chemical Engineering from the University of Florida. He joined the Department of Chemical Engineering at the University of Puerto Rico at Mayagüez as an Assistant Professor in January 2025. His research focuses on heterogeneous catalysis, including structure–function relationships, cation effects in electrochemical reactions, catalytic activation of alkanes, and selective hydrogenolysis and combustion processes. Dr. Montalvo-Castro has conducted research at Penn State, the University of Delaware, and UPRM, contributing to projects spanning CO₂ reduction, hydrogen evolution, metamaterial optical modeling, Janus-particle micelles, and phytoremediation. He has authored publications in leading journals such as ACS Catalysis, Journal of Catalysis, Journal of the Electrochemical Society, and JACS. His work has been recognized with awards including the Richard J. Kokes Travel Award, the Excellence in Research Student Award at the University of Florida, and several fellowships, including the NSF GRFP Honorable Mention and the Dow Chemical BEST Symposium Fellowship. He has also mentored multiple undergraduate researchers, two of whom became NSF GRFP Fellows.

Heavy metals and organic compounds impair water resources to different extents, depending on their solubility and toxicity. In Puerto Rico, there is a total of 5,000 monitored miles of impaired waters due to Cr, Cu, Ag, and Pb concentrations above threshold levels. While water facilities in Puerto Rico purify water using filtration and chlorination, these conventional methods are not tailored toward selective removal of heavy metals, hindering the recovery of impaired waters while threatening the future resilience of water sources due to long-term heavy metal and organic accumulation. Therefore, the development of high-efficient materials for the in-situ remediation of water is highly desired. MnOx materials have been employed in both adsorptive and degradable water remediation strategies for the removal of heavy metals and organic compounds. However, the structural electronic and geometric features of MnOx facets that govern adsorption and degradation rates remain unclear. Here, we propose employing density functional theory (DFT) calculations to explore the configurational space of MnOx systems to (1) contrast surface thermodynamics in pristine, defective, and doped surfaces, (2) explore adsorption energies and vibrational modes of relevant heavy metals and their ionic forms, and (3) elucidate oxidative degradation pathways via oxygen lattice removal mechanisms of organic pollutant model compounds. This proposal leverages the PI’s expertise in computational modeling of heterogeneous catalysis, while deploying novel computational approaches to water remediation chemistry.