Vote for your favorite mineral in #MinCup25! - Kosmochlor vs. Azurite
It's a battle of green vs blue as rare but vibrant chromium-bearing kosmochlor up against the deep blue copper alteration mineral azurite.
Log InRegister
Quick Links : The Mindat ManualThe Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
Home PageAbout MindatThe Mindat ManualHistory of MindatCopyright StatusWho We AreContact UsAdvertise on Mindat
Donate to MindatCorporate SponsorshipSponsor a PageSponsored PagesMindat AdvertisersAdvertise on Mindat
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
Minerals by PropertiesMinerals by ChemistryAdvanced Locality SearchRandom MineralRandom LocalitySearch by minIDLocalities Near MeSearch ArticlesSearch GlossaryMore Search Options
Search For:
Mineral Name:
Locality Name:
Keyword(s):
 
The Mindat ManualAdd a New PhotoRate PhotosLocality Edit ReportCoordinate Completion ReportAdd Glossary Item
Mining CompaniesStatisticsUsersMineral MuseumsClubs & OrganizationsMineral Shows & EventsThe Mindat DirectoryDevice SettingsThe Mineral Quiz
Photo SearchPhoto GalleriesSearch by ColorNew Photos TodayNew Photos YesterdayMembers' Photo GalleriesPast Photo of the Day GalleryPhotography

Hansen, Eric, Neurock, Matthew (2001) First-Principles Based Kinetic Simulations of Acetic Acid Temperature Programmed Reaction on Pd(111). The Journal of Physical Chemistry B, 105 (38). 9218-9229 doi:10.1021/jp0103427

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleFirst-Principles Based Kinetic Simulations of Acetic Acid Temperature Programmed Reaction on Pd(111)
JournalThe Journal of Physical Chemistry B
AuthorsHansen, EricAuthor
Neurock, MatthewAuthor
Year2001 (September)Volume105
Issue38
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/jp0103427Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID3854572Long-form Identifiermindat:1:5:3854572:2
GUID0
Full ReferenceHansen, Eric, Neurock, Matthew (2001) First-Principles Based Kinetic Simulations of Acetic Acid Temperature Programmed Reaction on Pd(111). The Journal of Physical Chemistry B, 105 (38). 9218-9229 doi:10.1021/jp0103427
Plain TextHansen, Eric, Neurock, Matthew (2001) First-Principles Based Kinetic Simulations of Acetic Acid Temperature Programmed Reaction on Pd(111). The Journal of Physical Chemistry B, 105 (38). 9218-9229 doi:10.1021/jp0103427
In(2001, September) The Journal of Physical Chemistry B Vol. 105 (38) American Chemical Society (ACS)

See Also

These are possibly similar items as determined by title/reference text matching only.

Desai, Sanket K., Pallassana, Venkataraman, Neurock, Matthew (2001) A Periodic Density Functional Theory Analysis of the Effect of Water Molecules on Deprotonation of Acetic Acid over Pd(111). The Journal of Physical Chemistry B, 105 (38). 9171-9182 doi:10.1021/jp002797m
Hansen, Eric W., Neurock, Matthew (2000) First-Principles-Based Monte Carlo Simulation of Ethylene Hydrogenation Kinetics on Pd. Journal of Catalysis, 196. 241-252 doi:10.1006/jcat.2000.3018
Sheth, Priyam A., Neurock, Matthew, Smith, C. Michael (2003) A First-Principles Analysis of Acetylene Hydrogenation over Pd(111). The Journal of Physical Chemistry B, 107 (9). 2009-2017 doi:10.1021/jp021342p
Mei, Donghai, Neurock, Matthew, Smith, C. Michael (2009) Hydrogenation of acetylene–ethylene mixtures over Pd and Pd–Ag alloys: First-principles-based kinetic Monte Carlo simulations. Journal of Catalysis, 268. 181-195 doi:10.1016/j.jcat.2009.09.004
Neurock, Matthew, Hansen, Eric W. (1998) First-principles-based molecular simulation of heterogeneous catalytic surface chemistry. Computers & Chemical Engineering, 22. doi:10.1016/s0098-1354(98)00210-5
Mei, Donghai, Hansen, Eric W., Neurock, Matthew (2003) Ethylene Hydrogenation over Bimetallic Pd/Au(111) Surfaces:  Application of Quantum Chemical Results and Dynamic Monte Carlo Simulation. The Journal of Physical Chemistry B, 107 (3). 798-810 doi:10.1021/jp0139890
Pallassana, Venkataraman, Neurock, Matthew (2002) Reaction Paths in the Hydrogenolysis of Acetic Acid to Ethanol over Pd(111), Re(0001), and PdRe Alloys. Journal of Catalysis, 209. 289-305 doi:10.1006/jcat.2002.3585
Pallassana, Venkataraman, Neurock, Matthew, Hansen, Lars B., Nørskov, Jens K. (2000) First principles analysis of hydrogen chemisorption on Pd–Re alloyed overlayers and alloyed surfaces. The Journal of Chemical Physics, 112 (12). 5435-5439 doi:10.1063/1.481119
Hansen, Eric W., Neurock, Matthew (1999) Modeling surface kinetics with first-principles-based molecular simulation. Chemical Engineering Science, 54 (15). 3411-3421 doi:10.1016/s0009-2509(98)00489-8
Hansen, Eric W, Neurock, Matthew (2000) First-principles-based Monte Carlo methodology applied to O/Rh(100). Surface Science, 464 (2). 91-107 doi:10.1016/s0039-6028(00)00598-7
Pallassana, Venkataraman, Neurock, Matthew (2000) First-Principles Periodic Density Functional Study of the Hydrogenation of Maleic Anhydride to Succinic Anhydride over Palladium(111). The Journal of Physical Chemistry B, 104 (40). 9449-9459 doi:10.1021/jp0008703
 
and/or  
Mindat.org is an outreach project of the Hudson Institute of Mineralogy, a 501(c)(3) not-for-profit organization.
Copyright © mindat.org and the Hudson Institute of Mineralogy 1993-2025, except where stated. Most political location boundaries are © OpenStreetMap contributors. Mindat.org relies on the contributions of thousands of members and supporters. Founded in 2000 by Jolyon Ralph.
To cite: Ralph, J., Von Bargen, D., Martynov, P., Zhang, J., Que, X., Prabhu, A., Morrison, S. M., Li, W., Chen, W., & Ma, X. (2025). Mindat.org: The open access mineralogy database to accelerate data-intensive geoscience research. American Mineralogist, 110(6), 833–844. doi:10.2138/am-2024-9486.
Privacy Policy - Terms & Conditions - Contact Us / DMCA issues - Report a bug/vulnerability Current server date and time: September 9, 2025 18:02:26
Go to top of page