Skip to main content Accessibility help

Computational-based catalyst design for thermochemical transformations

  • Giannis Mpourmpakis (a1) and Dionisios G. Vlachos (a2)


Future energy production and storage in the chemical and refinery industries, stationary power generation, and transportation sectors will employ a diverse suite of technologies, including renewables, such as biomass, untapped energy resources, and processes with improved energy efficiency. Heterogeneous nanocatalysts will play an ever-increasing role in these technologies. Increased precision in molecular architecture over multiple length scales and/or tailored multi-functionality will often be needed in these materials. Advances in computational-based discovery of such nanomaterials are described through examples that predict the molecular architecture of emergent catalytic materials and reveal mechanisms of colloidal metal nanoparticle growth.



Hide All
1.What You Need to Know About Energy (National Academies Press, Washington, DC, 2008).
2.Basic Research Needs for Materials Under Extreme Environments,” DOE Office of Basic Energy Sciences Workshop Report (June 2007).
3.Vlachos, D.G., Chen, J.G., Gorte, R.J., Huber, G.W., Tsapatsis, M., Catal. Lett. 140 (3–4), 77 (2010).
4.Jacobsen, C.J.H., Dahl, S., Clausen, B.S., Bahn, S., Logadottir, A., Norskov, J.K., J. Am. Chem. Soc. 123 (34), 8404 (2001).
5.Nørskov, J.K., Bligaard, T., Rossmeis, J., Christensen, C.H., Nat. Chem. 1, 37 (2009).
6.Linic, S., Jankowiak, J., Barteau, M.A., J. Catal. 224 (2), 489 (2004).
7.Hansgen, D.A., Vlachos, D.G., Chen, G.C., Nat. Chem. 2 (5), 484 (2010).
8.Karim, A.M., Prasad, V., Mpourmpakis, G., Lonergan, W.W., Frenkel, A.I., Chen, J.G., Vlachos, D.G., J. Am. Chem. Soc. 131, 12230 (2009).
9.Bratlie, K.M., Lee, H., Komvopoulos, K., Yang, P., Somorjai, G.A., Nano Lett. 7 (10), 3097 (2007).
10.Mpourmpakis, G., Vlachos, D.G., J. Phys. Chem. C 113, 7329 (2009).
11.Chretien, S., Buratto, S.K., Metiu, H., Curr. Opin. Solid State Mater. Sci. 11 (5–6), 62 (2007).
12.Mpourmpakis, G., Andriotis, A.N., Vlachos, D.G., Nano Lett. 10, 1041 (2010).
13.Haruta, M., Kobayashi, T., Sano, H., Yamada, N., Chem. Lett. (2), 405 (1987).
14.Hvolbaek, B., Janssens, T.V.W., Clausen, B.S., Falsig, H., Christensen, C.H., Norskov, J.K., Nano Today 2 (4), 14 (2007).
15.Caswell, K.K., Bender, C.M., Murphy, C.J., Nano Lett. 3 (5), 667 (2003).
16.Jadzinsky, P.D., Calero, G., Ackerson, C.J., Bushnell, D.A., Kornberg, R.D., Science 318 (5849), 430 (2007).
17.Caratzoulas, S., Vlachos, D.G., Tsapatsis, M., J. Am. Chem. Soc. 128 (50), 16138 (2006).
18.Nikolakis, V., Kokkoli, E., Tirrell, M., Tsapatsis, M., Vlachos, D.G., Chem. Mater. 12 (3), 845 (2000).
19.Mpourmpakis, G., Caratzoulas, S., Vlachos, D.G., Nano Lett. 10, 3408 (2010).
20.Mpourmpakis, G., Vlachos, D.G., Langmuir 24 (14), 7465 (2008).
21.Mpourmpakis, G., Vlachos, D.G., Phys. Rev. Lett. 102 (15), 155505 (2009).
22.Andriotis, A.N., Menon, M., Froudakis, G., Phys. Rev. Lett. 85 (15), 3193 (2000).
23.Ganley, J.C., Thomas, F.S., Seebauer, E.G., Masel, R.I., Catal. Lett. 96 (3–4), 117 (2004).

Related content

Powered by UNSILO

Computational-based catalyst design for thermochemical transformations

  • Giannis Mpourmpakis (a1) and Dionisios G. Vlachos (a2)


Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed.