Cover Articles
24. "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
23. "Direct Imaging of Site-Specific Photocatalytic Reactions of O2 on TiO2(110)", Wang ZT, Deskins NA, Lyubinetsky I, Journal of Physical Chemistry Letters, 3 (1), 102-106, 2012
22. "Hydrogen Reactivity on Highly-Hydroxylated TiO2(110) Surfaces Prepared via Carboxylic Acid Adsorption and Photolysis", Du Y, Petrik NG, Deskins NA, Wang Z, Henderson MA, Kimmel GA, Lyubinetsky I, Physical Chemistry Chemical Physics, 14 (9), 3066-3074, 2012
21. "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
20. "Distribution of Ti3+ Surface Sites in Reduced TiO2", Deskins NA, Rousseau R, Dupuis M, Journal of Physical Chemistry C, 115, 7562-7572, 2011
19. “Generation of Organic Radicals During Photocatalytic Reactions on TiO2”, Henderson MA, Deskins NA, Zehr RT, Dupuis M, Journal of Catalysis, 279, 205-212, 2011
18. “Photochemistry of 1,1,1-Trifluoroacetone on Rutile TiO2(110)”, Zehr RT, Deskins NA, Henderson MA, Journal of Physical Chemistry C, 114, 16900-16908, 2010
17. “Water Interactions with Terminal Hydroxyls on TiO2(110)”, Du Y, Deskins NA, Zhang Z, Dohnálek Z, Dupuis M, Lyubinetsky I, Journal of Physical Chemistry C, 114, 17080-17084, 2010
16. “Formation of O Adatom Pairs and Charge Transfer upon O2 Dissociation on Reduced TiO2(110)”, Du Y, Deskins NA, Zhang Z, Dohnálek Z, Dupuis M, Lyubinetsky I, Physical Chemistry Chemical Physics, 12, 6337-6344, 2010
15. “Adsorption States and Mobility of Trimethylacetic Acid Molecules on the Reduced TiO2(110) Surface”, Lyubinetsky I, Deskins NA, Du Y, Vestergaard EK, Kim DJ, Dupuis M, Physical Chemistry Chemical Physics, 12, 5986-5992, 2010
14. “Defining the Role of Excess Electrons in the Surface Chemistry of TiO2”, Deskins NA, Rousseau R, Dupuis M, Journal of Physical Chemistry C, 114, 5891-5897, 2010
13. “Localized Electronic States from Surface Hydroxyls and Polarons in TiO2(110)”, Deskins NA, Rousseau R, Dupuis M, Journal of Physical Chemistry C, 113, 14583-14586, 2010
12. “Adsorption and diffusion of a single Pt atom on γ-Al2O3”, Deskins NA, Mei D, Dupuis M, Surface Science, 603, 2793-2807, 2009
11. “Ti 3p electrons: Core or valence?”, Deskins NA, Chemical Physics Letters, 471, 75-79, 2009
10. “Two Pathways for Water Interaction with Oxygen Adatoms on TiO2(110)”, Du Y, Deskins NA, Zhang Z, Dohnálek Z, Dupuis M, Lyubinetsky I, Physical Review Letters, 102, 096102, 2009
9. “Intrinsic Hole Migration Rates in TiO2 from Density Functional Theory”, Deskins NA, Dupuis M, Journal of Physical Chemistry C, 113, 346-458, 2009
8. “Imaging Consecutive Steps of O2 Reaction with Hydroxylated TiO2(110): Identification of HO2 and Terminal OH Intermediates”[Cover Article], Du Y, Deskins NA, Zhang Z, Dohnálek Z, Dupuis M, Lyubinetsky I, Journal of Physical Chemistry C, 113, 666-671, 2009. Highlighted in Chemical & Engineering News (C&EN) December 15, 2008
7. “A Shell Model for Atomistic Simulation of Charge Transfer in Titania”, Kerisit S, Deskins NA, Rosso KM, Dupuis M, Journal of Physical Chemistry C, 112, 7678-7688, 2008
6. “Density Functional Theory Study of Methanol Decomposition on the CeO2(110) Surface”, Mei D, Deskins NA, Dupuis M, Ge Q, Journal of Physical Chemistry C, 112, 4257-4266, 2008
5. “A Density Functional Theory Study of Formaldehyde Adsorption on Ceria”, Mei D, Deskins NA, Dupuis M, Surface Science, 601, 4993-5001, 2007
4. “Methanol Adsorption on the Clean CeO2(111) Surface: A Density Functional Theory Study”, Mei D, Deskins NA, Dupuis M, Ge Q, Journal of Physical Chemistry C, 111, 10514-10522, 2007
3. “Molecular Dynamics Characterization of Rutile-Anatase Interfaces” [Cover Article], Deskins NA, Kerisit S, Rosso KM, Dupuis M, Journal of Physical Chemistry C, 111, 9290-9298, 2007
2. “Electron Transport via Polaron Hopping in Bulk TiO2: A Density Functional Theory Characterization”, Deskins NA, Dupuis M, Physical Review B, 75, 195212, 2007
1. “Lifting the Pt(100) Surface Reconstruction Through Oxygen Adsorption: A Density Functional Theory Analysis”, Deskins NA, Lauterbach J, Thomson K, Journal of Chemical Physics, 122, 184709, 2005
Presentations:
19. "Molecular Modeling of Catalyst Materials", Invited Talk, Clark University, Chemistry Department, October 2011, Worcester, MA
18. "Molecular Modeling of Catalyst Materials", Invited Talk, University of Massachusetts Amherst, Chemical Engineering Department, October 2011, Amherst, MA
17. "Molecular Modeling of Catalyst Materials", Invited Talk, University of New Hampshire, Chemistry Department, September 2011, Durham, NH
16. "Molecular Modeling of Catalyst Materials", Invited Talk, University of Utah, Chemical Engineering Department, September 2011, Salt Lake City, UT
15. "Modeling of Metal Oxide Catalysts", Oral Presentation, New England Catalysis Society, April 2011, Worcester, MA
14. “Modeling External Surfaces of Zeolite LTA”, Poster Presentation, Gordon Conference on Chemical Reactions at Surfaces, February 2011, Ventura, CA
13. “Modeling Defects in TiO2 and their Importance in Surface Chemistry”, Oral Presentation, American Institute of Chemical Engineers Annual Meeting, November 2010, Salt Lake City UT
12. “Modeling Charge Transfer in TiO2 Surfaces”, Poster Presentation, Centre Européen de Calcul Atomique et Moléculaire (CECAM) Workshop on “Titania for all seasons: Multifunctionality of an undercover semiconductor”, September 2010, Bremen Germany
11. “Nature of Excess Electrons in TiO2 and their Role in Surface Reactions”, Oral Presentation, American Chemical Society Fall National Meeting, August 2010, Boston MA
10. “Molecular Modeling of Catalysis”, Oral Presentation, NSF US-China Workshop on “Energy and Environment: Research Opportunities and Challenges for Chemical Engineers”, June 2010, Durham NH
9. “Surface Reactions of O2/H2O over TiO2 (110): Insights from Theory and Experiment” , Oral Presentation, American Chemical Society Spring 2009 National Meeting, Salt Lake City
8. “Photocatalysis over TiO2: Insights from Theory”, Poster, Gordon Research Conference on Chemical Reactions at Surfaces, February 2009, Ventura, CA
7. “Computational Chemistry as a Tool for Understanding Catalytic Processes over Oxide Surfaces” , Invited Speaker, Gordon Research Conference on Hydrocarbon Resources, January 2009, Ventura, CA
6. “Unique Hydrogen Configuration on TiO2 (110) upon Carboxylic Acid Dissociation”, Deskins NA, Langell M, Dupuis M, Lyubinetsky I, Du Y, Henderson M, Oral Presentation, American Institute of Chemical Engineers 2007 Annual Meeting, Salt Lake City
5. “Adsorption and Diffusion of Transition Metal Clusters over γ-Alumina”, Deskins NA, Mei D, Dupuis M, Oral Presentation, American Institute of Chemical Engineers 2007 Annual Meeting, Salt Lake City
4. “Electron Transport Study of TiO2”, Deskins NA, Dupuis M, Oral Presentation, American Chemical Society Fall 2006 National Meeting, San Francisco
3. “Density Functional Study of Adsorbates and Cationic Metal/Ceria Surfaces”, Deskins NA, Phatak A, Ribeiro F, Thomson K., Oral Presentation, American Institute of Chemical Engineers 2005 Annual Meeting, Cincinnati
2. “A Computational Study: Oxygen and Pt(100) Interactions”, Deskins NA, Lauterbach J, Thomson K, Oral Presentation, American Institute of Chemical Engineers 2003 Annual Meeting, San Francisco
1. “Theoretical Investigation of CO Oxidation over Pt(100)”, Deskins NA, Lauterbach J, Thomson K, Poster, American Institute of Chemical Engineers 2002 Annual Meeting, Indianapolis
Worcester Polytechnic Institute - Department of Chemical Engineering
100 Institute Road, Goddard Hall, Room 014B
Worcester, MA 01609-2280 (508) 831-5445 nadeskins@wpi.edu