About Dr Alejandro Montoya

Dr. Alejandro Montoya is an active researcher who studies the links between structure and reactivity of chemical species with the macroscopic properties of chemical processes.

Dr. Montoya expertise lays in computational chemical modeling, which is a fundamental technique that helps to find the most cost-effective experimental conditions of chemical processes to maximize selectivity and minimise the formation of unwanted by products. Dr. Montoya interest is to determine the properties of chemical species at an atomic level and to use this information for building microkinetic models that can be used as a guide for process optimization.

Dr. Montoya completed his Ph.D in Chemical Sciences in 2002. He joined The School of Chemical and Biomolecular Engineering at the University of Sydney in 2003. He received the prestigious Sesqui Postdoctoral Fellowship (2003-2006) and he was appointed Associated Lecturer in 2007 in the School of Chemical and Biomolecular Engineering.Dr. Montoya has made significant contributions to the description of the mechanism of carbon oxidation processes. His work in this area has led to new methodological insights as well as to specific thermodynamic and kinetic predictions on previously unstudied chemical reaction systems. He has proposed new approaches for theoretically determining rate constants based on dynamic methods for carbon oxidation processes that have potential application in coal gasification and combustion process studies. Dr. Montoya has also made original contributions to homogeneous and heterogeneous catalytic reactions of practical interest, including studies on methanol dehydrogenation on silver and ammonia oxidation on cobalt catalyst.

Selected publications

  • Montoya, A.; Schlunke, A.; Haynes, B. S. “Reaction of Hydrogen with Ag(111). Binding States, Minimum Energy Paths, and Kinetics”. Journal of Physical Chemistry B, 110: 17145, 2006.
  • Espinal, Juan F.; Montoya, Alejandro; Mondragón, Fanor, Truong, Thanh N., “A DFT Study of Interaction of Carbon Monoxide with Carbonaceous Materials”, Journal of Physical Chemistry A, 108: 1003, 2004.
  • Montoya, Alejandro; Mondragón, Fanor; Truong, Thanh N., “CO2 Adsorption on Carbonaceous Surfaces: a Combined Experimental and Theoretical Study”, Carbon, 41: 29, 2003.
  • Montoya, Alejandro; Mondragón, Fanor; Truong, Thanh N., “First-Principles Kinetics of CO Desorption from Oxygen Species on Carbonaceous Surface”, Journal Of Physical Chemistry A, 106: 4236, 2002.
  • Montoya, Alejandro; Mondragón, Fanor; Truong, Thanh N., “Formation of CO Precursors During Char Gasification with O2, CO2 and H2O”, Fuel Processing Technology, 77-78: 125, 2002.
  • Montoya, Alejandro; Mondragón, Fanor; Truong, Thanh N., “Adsorption on Carbonaceous Surfaces: Cost-effective Computational Strategies for Quantum Chemistry Studies of Aromatic Systems”, Carbon, 40: 1863, 2002.
  • Montoya, Alejandro; Mondragón, Fanor; Truong, Thanh N., “Kinetics of Nitric Oxide Desorption from Carbonaceous Surfaces”, Fuel Processing Technology, 77-78: 453, 2002.
  • Montoya, Alejandro; Truong, Thanh-Thai; Mondragón, Fanor; Truong, Thanh N., “CO Desorption from Oxygen Species on Carbonaceous Surface: 1. Effects of the Local Structure of the Active Site and the Surface Coverage”, Journal Of Physical Chemistry A, 105: 6757, 2001.
  • Montoya, Alejandro; Truong, Thanh N.; Sarofim, Adel F., “Spin Contamination in Hartree-Fock and Density Functional Theory Wavefunctions in Modeling of Adsorption on Graphite”, Journal of Physical Chemistry A, 104: 6108, 2000.
  • Montoya, Alejandro; Truong, Thanh N.; Sarofim, Adel F., “Application of Density Functional Theory to the Study of the Reaction of NO with Char-bound Nitrogen During Combustion”, Journal of Physical Chemistry A, 104: 8409, 2000.