Hostname: page-component-76fb5796d-wq484 Total loading time: 0 Render date: 2024-04-30T02:57:24.058Z Has data issue: false hasContentIssue false
  • English
  • Français

Computational-based catalyst design for thermochemical transformations

Published online by Cambridge University Press:  22 March 2011

Giannis Mpourmpakis  and
Dionisios G. Vlachos
Giannis Mpourmpakis
Affiliation:
Institute of Electronic Structure and Laser Foundation for Research and Technology, Greece; gmpourmp@iesl.forth.gr
Dionisios G. Vlachos
Affiliation:
University of Delaware, Newark, DE 19716, USA; vlachos@udel.edu
Get access

Abstract

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.

Type
Research Article
Information
MRS Bulletin , Volume 36 , Issue 3: High-performance computing for materials design to advance energy science , March 2011 , pp. 211 - 215
Copyright
Copyright © Materials Research Society 2011

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

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