Journal Publications

Conant, Travis;Karim, Ayman M.;Lebarbier, Vanessa;Wang, Yong;Girgsdies, Frank;Schloegl, Robert;Datye, Abhaya;, "Stability of bimetallic Pd-Zn catalysts for the steam reforming of methanol", Journal of Catalysis, p. 64-70, vol. 257, (2008). Published

Hummelshoj, J. S.; Landis, D. D.; Voss, J.; Jiang, T.; Tekin, A.; Bork, N.; Dulak, M.; Mortensen, J. J.; Adamska, L.; Andersin, J.; Baran, J. D.;Barmparis, G. D.; Bell, F.; Bezanilla, A. L.; Bjork, J.; Bjorketun, M. E.; Bleken, F.; Buchter, F., et al., "Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project", The Journal of Chemical Physics, p.014101-9, vol. 131, (2009). Published

Johansson, R.;Hruby, S. L.;Rass-Hansen, J.;Christensen, C. H.;, "The Hydrocarbon Pool in Ethanol-to-Gasoline over HZSM-5 Catalysts",Catalysis Letters, p. 1-6, vol. 127, (2009). Published

Klitgaard, S. K.;DeLa Riva, A. T.;Helveg, S.;Werchmeister, R. M.;Christensen, C. H.;, "Oxidation of Alcohols over Gold Catalysts: Role of Acid and Base", Catalysis Letters, p. 213-217, vol. 126, (2008). Published,

Taarning, Esben,;Saravanamurugan, Shunmugavel,;Holm, Martin Spangsberg,;Xiong, Jianmin,;West, Ryan M.;Christensen, Claus Hviid;,"Zeolite-Catalyzed Isomerization of Triose Sugars", ChemSusChem, p. 625-627, vol. 2, (2009). Published

Zope, B. N.;Davis, R. J.;, "Influence of Reactor Configuration on the Selective Oxidation of Glycerol over Au/TiO2", Topics in Catalysis, p.269-277, vol. 52, (2009). Published

Daniel, O. M.,;DeLa Riva, A. T.;Kunkes, E. L.;Datye, A. K.;Dumesic, J. A.;Davis, R. J.;, "X-ray Absorption Spectroscopy of Bimetallic PtRe Catalysts for Hydrogenolysis of Glycerol to Propanediols", ChemCatChem, p. , vol. , (2010). Published online, Mentzel, U. V.;Shunmugavel, S.;Hruby, S. L.;Christensen, C. H.;Holm, M. S.;, "High Yield of Liquid Range Olefins Obtained by Convertingi-Propanol over Zeolite H-ZSM-5", Journal of the American Chemical Society, p. 17009-170, vol. 131, (2009). Published

West, Ryan M.;Holm, Martin Spangsberg;Saravanamurugan, Shunmugavel;Xiong, Jianmin;Beversdorf, Zachary;Taarning, Esben;Christensen, Claus Hviid;, "Zeolite H-USY for the production of lactic acid and methyl lactate from C3-sugars", Journal of Catalysis, p. 122-130, vol. 269, (2010). Published


Contributions within Discipline:
Development of stable catalysts for hydrogen production
Understanding of sintering mechanisms in heterogeneous catalysts
Elucidation of the catalytic pathways that control acid hydrogenolysis.

Update for 2009

Selective Oxidation of Glycerol over Au/TiO2
Ethanol-to-Gasoline over HZSM-5 Catalysts
Zeolite-Catalyzed Isomerization of Triose Sugars
Density functional theory based screening of ternary alkali-transition metal borohydrides
Aerobic Oxidation of Alcohols over Gold Catalysts

Update for 2009-2010

Conversion of isopropanol to olefins
Selective Oxidation of Glycerol
Production of lactic acid and methyl lactate from C3-sugars
PtRe catalysts for hydrogenolysis of glycerol to propanediols 

Contributions to Other Disciplines:

Contributions to Human Resource Development:
16 graduate students and 1 undergraduate student were supported by this project. Of these 4 come from groups underrepresented in science and engineering (3 women and 1 Hispanic). The project is contributing to the development of human resources and providing significant educational opportunities.

A new course on Computational Heterogeneous Catalysis was developed and taught at the University of Virginia in the Fall of 2007. The class had an enrollment of 11 students along with 5 additional postdoctoral students who audited the class.

Update for 2008-2009

15 graduate students and 5 undergraduates were supported by this project at the partner institutions (New Mexico, Wisconsin, Iowa State and Virginia). In addition, 3 graduate students came from collaborating institutions (U Mass, Univ. of Illinois at Chicago and Univ. of Cincinnati). Of these, there were 5 women and 4 students from groups underrepresented in science and engineering (Hispanic). Of the 22 students supported by the PIRE, 22 were US citizens and 1 was a permanent resident. Additional students working on research supported by the NSF/ERC and other grants at the partner institutions are also deriving benefit from the collaborations with our EU partners. In this manner, the project is contributing to the development of human resources and providing significant educational opportunities.

Update for 2009-2010

The total number of participants in the PIRE program through Dec 2009 was 44. The breakdown by status is (Early career faculty? 2, Post-doc - 2, senior faculty? 5, graduate students 21, undergraduate students 14). The gender distribution of this group includes 9 female and 35 male. The distribution by ethnicity and race was (Asian American? 4, Hispanic 6, Anglo? 34). The program is contributing to the education of a broad cross section of US participants. We have noted the comments made by the Reverse Site Visit panel and will redouble our efforts to involve greater numbers of women in our program.

During 2009, 3 students directly supported by the PIRE have graduated. Ed Kunkes finished his PhD and took up a post-doc at the Fritz Haber Institute in Berlin. Ryan West took up a job at Procter and Gamble and Sarah Hruby took up a job at Conoco Phillips. One other student (Jelena Jelic from Univ. of Illinois at Chicago) supported by the PIRE for the 2008 summer school has graduated and taken up a post-doc also at the Fritz Haber Institute.

Contributions to Resources for Research and Education:
The PIRE sponsored workshops serve as a significant educational resource.

A new course was developed by Prof. Brent Shanks at Iowa State on Catalysis and Biocatalysis and it was received by students at New Mexico and at the Univ. of Virginia. We are exploring the methods for disseminating courses using distance education tools such as Adobe Connect. The course was taken by graduate students in the PIRE program and several students who were not in the PIRE program. This course represents one example of how the PIRE program benefits the participating institutions.

Contributions Beyond Science and Engineering:
Finding novel routes for the conversion of biomass derived reactants can help address the major issue of finding new sources of renewable carbon-based feedstocks for fuels and chemicals.