Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Venkataraman Pallassana"'
Publikováno v:
In Studies in Surface Science and Catalysis 2001 133:19-40
Publikováno v:
Journal of Catalysis. 209:289-305
Nonlocal density functional theory (DFT) calculations are used to examine alternative mechanisms for the hydrogenolysis of acetic acid to ethanol over Pd. The overall surface reaction energies, at low surface coverage, are computed for a number of di
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c7e1bc444f0d48a06b01e11eb7df1a19
https://doi.org/10.1006/jcat.2002.3585
https://doi.org/10.1006/jcat.2002.3585
Autor:
Jan J. Lerou, Matthew Neurock, Victor Sisto Lusvardi, Rutger A. van Santen, David D. Kragten, Venkataraman Pallassana
Publikováno v:
Journal of Physical Chemistry B, 106(7), 1656-1669. American Chemical Society
DFT-GGA periodic slab calculations are used to examine ethylene dehydrogenation paths over Pd(111). The most favorable adsorption modes along with their corresponding binding energies for all C2Hx intermediates (acetylene, acetylidene, ethylene, ethy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aed56c6d48aefc706f590718633e7f61
https://doi.org/10.1021/jp012143t
https://doi.org/10.1021/jp012143t
Publikováno v:
The Journal of Physical Chemistry B. 104:9449-9459
Gradient-corrected periodic density functional (DFT) calculations were carried out in order to examine the hydrogenation of maleic anhydride to succinic anhydride via a Horiuti-Polanyi like mechanism on the well-defined Pd(111) surface. Reaction path
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::433fc699d3496708fd1ef450f703a407
https://doi.org/10.1021/jp0008703
https://doi.org/10.1021/jp0008703
Publikováno v:
Journal of Catalysis. 191:301-317
DFT-GGA periodic slab calculations were used to examine the chemisorption, hydrogenation, and dehydrogenation of ethylene on pseudomorphic monolayers of Pd(111) on Re(0001) [PdML/Re(0001)], PdML/Ru(0001), Pd(111), and PdML/Au(111). The computed (□3
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::673c5ddb3b86a80963942381aa3ce29d
https://doi.org/10.1006/jcat.1999.2724
https://doi.org/10.1006/jcat.1999.2724
Publikováno v:
Journal of the American Chemical Society, 122(6), 1150-1153. American Chemical Society
DFT-GGA periodic slab calculations were used to examine the adsorption and hydrogenation of ethylene to a surface ethyl intermediate on the Pd(111) surface. The reaction was examined fur two different surface coverages, corresponding to (2x3) [low co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::53694a46be3431a18bf78a6e70ad5527
https://doi.org/10.1021/ja992723s
https://doi.org/10.1021/ja992723s
Publikováno v:
The Journal of Physical Chemistry B. 103:8973-8983
Nonlocal density functional theory (DFT) calculations were performed to analyze the di-σ, π, and atop chemisorption modes of maleic anhydride on the close-packed Pd(111), Re(0001), and pseudomorphi...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::65196e4ff714ad0f08c7dacf7e2acd4b
https://doi.org/10.1021/jp991519o
https://doi.org/10.1021/jp991519o
Publikováno v:
Physical Review B. 60:6146-6154
Gradient-corrected density-functional theory (DFT-GGA) periodic slab calculations have been used to analyze the binding of atomic hydrogen on monometallic Pd(111), Re(0001), and bimetallic ${\mathrm{Pd}}_{\mathrm{ML}}/\mathrm{R}\mathrm{e}(0001)$ [pse
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b794e8bb5da482604b3b0f4c443bd5d
https://doi.org/10.1103/physrevb.60.6146
https://doi.org/10.1103/physrevb.60.6146
Publikováno v:
Chemical Engineering Science. 54:3423-3431
Non-local density functional (DFT) quantum chemical calculations were used to calculate energies of reaction (ΔEr×n), enthalpies of reaction (ΔHr×n) and free energies of reaction (ΔGr×n) for vapor-phase CC bond hydrogenation of maleic acid,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::df22963332c15c8ad7a22472b941b083
https://doi.org/10.1016/s0009-2509(98)00451-5
https://doi.org/10.1016/s0009-2509(98)00451-5
Publikováno v:
Catalysis Today. 50:589-601
First-principles density functional (DFT) quantum chemical calculations were carried out to understand the overall energetics for the hydrogenation of maleic anhydride to tetrahydrofuran (THF), over a Pd(1 1 1) cluster model. The calculated vapor pha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ad9d08ae919882918494057c9c5547d3
https://doi.org/10.1016/s0920-5861(98)00493-3
https://doi.org/10.1016/s0920-5861(98)00493-3