Overview of Research

We study and develop materials for clean, sustainable energy production. Our primary tools are molecular modeling methods, such as density functional theory and molecular dynamics. Our work intersects at the disciplines of materials science, surface science, catalysis, and computational chemistry. Most of our work focuses on photocatalysis/photovoltaics and electrocatalysis.


Carbon dioxide stabilized by Cu on a TiO2 surface.

Carbon dioxide stabilized by Cu on a TiO2 surface.

Sample publications.

  • “Photocatalytic CO2 reduction by highly dispersed Cu sites on TiO2“, Liu C, Iyemperumal SK, Deskins NA, Li G, J. Photon. Energy. 7(1), 012004, 2016. doi:10.1117/1.JPE.7.012004
  • “The interactions between TiO2 and graphene with surface inhomogeneity determined using density functional theory”, Bukowski B, Deskins NA, Physical Chemistry Chemical Physics, 17, 29734, 2015 doi:10.1039/C5CP04073F
  • “The nature of interfaces and charge trapping sites in photocatalytic mixed-phase TiO2 from first principles modeling”, Garcia JC, Nolan M, Deskins NA, The Journal of Chemical Physics, 142, 024708, 2015 doi:10.1063/1.490512
  • “Inhibitive Influence of Oxygen Vacancies for Photoactivity on TiO2(110)”, Wang ZT, Deskins NA, Henderson MA, Lyubinetsky I, Physical Review Letters, 109 (26), 266103, 2012 doi:10.1103/PhysRevLett.109.266103


Our work has focused on the ethanol oxidation reaction, which is pertinent to direct ethanol fuel cells. Ethanol is a safer alternative to hydrogen and other fuel sources, as well as having ready infrastructure. Cheaper, more efficient catalysts are needed to commercialize this process, and we model alloys to identify their activity and characteristics.


Iridium-tin cluster


Ethanol fragment adsorbed on iridium surface

Sample publications.

  • “Screening Iridium-Based Bimetallic Alloys as Catalysts for Direct Ethanol Fuel Cells”, Courtois J, Du WX, Wong E, Teng XW, Deskins NA, Applied Catalysis A: General, 483, 85, 2014 doi:10.1016/10.1016/j.apcata.2014.06.029
  • “Platinum-Tin Oxide Core-Shell Catalysts for Efficient Electro-Oxidation of Ethanol”, Du WX, Yang G, Wong E, Deskins NA, Frenkel AI, Teng XW, Journal of the American Chemical Society, 136 (31), 10862, 2014 doi:10.1021/ja505456w
  • “Iridium–Ruthenium Alloyed Nanoparticles for the Ethanol Oxidation Fuel Cell Reactions”, Du WX, Deskins NA, Su D, Teng XW, ACS Catalysis, 2 (6), 1226-1231, 2012 doi:10.1021/cs3002308
  • “Palladium-Tin Alloyed Catalysts for the Ethanol Oxidation Reaction in an Alkaline Medium”, Du WX, Mackenzie KE, Milano DF, Deskins NA, Su D, Teng XW, ACS Catalysis, 2 (2), 287-297, 2012 doi:10.1021/cs2005955
  • “Highly Active Iridium/Iridium-Tin/Tin Oxide Heterogeneous Nanoparticles as Alternative Electrocatalysts for the Ethanol Oxidation Reaction”, Du W, Wang Q, Saxner D, Deskins NA, Su D, Krzanowski JE, Frenkel AI, Teng X, Journal of the American Chemical Society, 133 (38), 15172-15183, 2011 doi:10.1021/ja205649z