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A DFT study of furan hydrogenation and ring opening on Pd(111)

Journal Article · · Green Chemistry
DOI:https://doi.org/10.1039/C3GC41183D· OSTI ID:1385167

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Catalysis Center for Energy Innovation (CCEI)
Sponsoring Organization:
USDOE SC Office of Basic Energy Sciences (SC-22)
DOE Contract Number:
SC0001004
OSTI ID:
1385167
Journal Information:
Green Chemistry, Journal Name: Green Chemistry Journal Issue: 2 Vol. 16; ISSN GRCHFJ; ISSN 1463-9262
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English

References (20)

Furan Hydrogenation over Pt(111) and Pt(100) Single-Crystal Surfaces and Pt Nanoparticles from 1 to 7 nm: A Kinetic and Sum Frequency Generation Vibrational Spectroscopy Study journal September 2010
Special points for Brillouin-zone integrations journal June 1976
Catalytic Hydrogenation of Furan and Substituted Furans on Platinum journal February 1949
Finite Elastic Strain of Cubic Crystals journal June 1947
Carbon Laydown Associated with Furan Hydrogenation over Palladium/Zirconia journal October 2003
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Projector augmented-wave method journal December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Investigation of furan on vicinal Pd(1 1 1) by scanning tunneling microscopy journal October 2004
A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal December 2000
DFT Study of Furfural Conversion to Furan, Furfuryl Alcohol, and 2-Methylfuran on Pd(111) journal October 2012
Decomposition of Furan on Pd(111) journal April 2012
The Compressibility of Media under Extreme Pressures journal September 1944
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Generalized Gradient Approximation Made Simple journal October 1996
The adsorption structure of furan on Pd(111) journal July 2008
Hydrodeoxygenation of Furfural Over Supported Metal Catalysts: A Comparative Study of Cu, Pd and Ni journal March 2011
Size dependence of the lattice parameter of small palladium particles journal April 1995
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Improved tetrahedron method for Brillouin-zone integrations journal June 1994

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