Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Methane activation on Pt and Pt4: a density functional theory study.

Li Xiao1, Lichang Wang

  • 1Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, Illinois 62901, USA.

The Journal of Physical Chemistry. B
|February 3, 2007
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Multiple-microarray analysis for identification of hub genes involved in tubulointerstial injury in diabetic nephropathy.

Journal of cellular physiology·2019
Same author

Integrative analysis reveals driver long non-coding RNAs in osteosarcoma.

Medicine·2019
Same author

The distribution of melanocytes and the degradation of melanosomes in fetal hair follicles.

Micron (Oxford, England : 1993)·2019
Same author

NiGa<sub>2</sub>O<sub>4</sub>/rGO Composite as Long-Cycle-Life Anode Material for Lithium-Ion Batteries.

ACS applied materials & interfaces·2019
Same author

MicroRNA-302c modulates peritoneal dialysis-associated fibrosis by targeting connective tissue growth factor.

Journal of cellular and molecular medicine·2019
Same author

STC-1 ameliorates renal injury in diabetic nephropathy by inhibiting the expression of BNIP3 through the AMPK/SIRT3 pathway.

Laboratory investigation; a journal of technical methods and pathology·2019

Density functional theory calculations reveal new methane activation pathways on platinum. Methane dehydrogenation on a platinum atom has a lower energy route, while on a platinum tetramer, breaking the second C-H bond is the slowest step.

Area of Science:

  • Computational Chemistry
  • Surface Science
  • Catalysis

Background:

  • Methane activation is crucial for utilizing natural gas as a feedstock.
  • Understanding the mechanisms of methane interaction with platinum surfaces is key for catalyst design.

Purpose of the Study:

  • To investigate methane activation on a single platinum atom (CH4-Pt) and a platinum tetramer (CH4-Pt4) using computational methods.
  • To compare the performance of B3LYP and PW91 functionals in predicting reaction barriers for methane activation.

Main Methods:

  • Density functional theory (DFT) calculations were employed.
  • Two functionals, B3LYP and PW91, were used to study methane activation mechanisms.
  • The energy barriers for different dehydrogenation steps were calculated.

Related Experiment Videos

Main Results:

  • A novel, lower-energy pathway for methane dehydrogenation on a single Pt atom was identified.
  • The rate-limiting step for methane dehydrogenation on a Pt4 cluster was determined to be the cleavage of the second C-H bond, with a barrier of 28 kcal/mol.
  • The first C-H bond cleavage on Pt4 has a significantly lower energy barrier of 4 kcal/mol.

Conclusions:

  • DFT calculations provide insights into methane activation mechanisms on platinum clusters.
  • The choice of functional can influence the predicted reaction barriers, particularly for single-atom systems.
  • The identified pathways and rate-limiting steps are important for designing efficient platinum-based methane conversion catalysts.