DFT Study of H2 Combustion on alphaAl2O3 Supported Pt Clusters

Autor: Jan W. Andzelm, D. G. Vlachos, Jennifer Synowczynski

Based on Density Functional Theory Generalized Gradient Approximation (DFT-GGA) calculations, we provide a theoretical model for the hydrogen (H2) combustion on alumina oxide (Al2O3) supported catalytically active platinum (Pt) nanoclusters. In a pre

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::291d036ee16f9757e391a840410fe6ec
https://doi.org/10.21236/ada491362

Novel Mechanism for the Dissociation of H2O and the Diffusion of O and H along the aAl2O3 (0001) Surface

Autor: D. G. Vlachos, J. Andzelm, J. Synowczynski

Publikováno v: 2008 DoD HPCMP Users Group Conference.

Based on density functional theory - generalized gradient approximation calculations (DFT-GGA), we provide a theoretical model for the effect of the catalytic support (alphaAl2O3) on the dissociation of H2O and the surface diffusion of oxygen and hyd

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2c87d131f301e8bdd8cff1a7892b3153
https://doi.org/10.1109/dod.hpcmp.ugc.2008.79

Downsizing Chemical Processes for Portable Hydrogen Production

Autor: D. G. Norton, S. R. Deshmukh, E. D. Wetzel, D. G. Vlachos

Publikováno v: ACS Symposium Series ISBN: 9780841239234

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::551f23c9e8a2dadef34cd08314540188
https://doi.org/10.1021/bk-2005-0914.ch011

Microreactor Technology and Process Intensification

Autor: Yong Wang, Jamelyn D. Holladay, Klavs F. Jensen, Volker Hessel, Holger Löwe, Anna Lee Y. Tonkovich, A. Karlsson, D. E. Akporiaye, M. Plassen, Ralph Gillespie, J. S. Holmgren, S. Zhao, V. S. Nagineni, Y. Liang, J. Hu, K. R. Aithal, N. V. Seetala, J. Fang, U. Siriwardane, R. S. Besser, K. Varahramyan, J. Palmer, R. Nassar, D. Kuila, Bradley R. Johnson, James Cao, Ya-Huei Chin, Robert T. Rozmiarek, Yufei Gao, Anna Lee Tonkovich, D. L. King, K. Brooks, C. Fischer, L. Pederson, G. Rawlings, V. S. Stenkamp, W. TeGrotenhuis, R. Wegeng, G. Whyatt, J. D. Palmer, Götz Veser, J. D. Holladay, E. O. Jones, R. A. Dagle, G. G. Xia, C. Cao, Y. Wang, D. G. Norton, S. R. Deshmukh, E. D. Wetzel, D. G. Vlachos, V. Cominos, V. Hessel, C. Hofmann, G. Kolb, H. Pennemann, R. Zapf, Daniel R. Palo, Jamie D. Holladay, Robert A. Dagle, Q. Ming, A. Lee, J. Harrison, P. Irving, K. P. Brooks, J. M. Davis, C. M. Fischer, L. R. Pederson, G. C. Rawlings, R. S. Wegeng, G. A. Whyatt, Kai T. Jarosch, Steven T. Perry, David Kuhlmann, Chunshe Cao, Susanne B. Jones, Jianli Hu, X. Shari Li, Douglas C

Molecular Dynamics Study of the Stabilization of the Silica Hexamer Si6O156-in Aqueous and Methanolic Solutions.

Autor: S. Caratzoulas, D. G. Vlachos

Publikováno v: Journal of Physical Chemistry B; Jan2008, Vol. 112 Issue 1, p7-10, 4p