Journal ArticleDOI
Reaction Paths in the Hydrogenolysis of Acetic Acid to Ethanol over Pd(111), Re(0001), and PdRe Alloys
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TLDR
In this paper, nonlocal density functional theory (DFT) calculations are used to examine alternative mechanisms for the hydrogenolysis of acetic acid to ethanol over Pd, and the overall surface reaction energies, at low surface coverage, are computed for a number of different possible paths by which the acid may be converted to ethanol, and binding energies of various oxygenated C 2 intermediates formed along these paths are also reported.About:
This article is published in Journal of Catalysis.The article was published on 2002-07-25. It has received 241 citations till now. The article focuses on the topics: Hydrogenolysis & Acetic acid.read more
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Catalytic conversion of biomass to monofunctional hydrocarbons and targeted liquid-fuel classes.
Edward L. Kunkes,Dante A. Simonetti,Ryan M. West,Juan Carlos Serrano-Ruiz,Christian Gärtner,James A. Dumesic +5 more
TL;DR: A catalytic approach for the conversion of carbohydrates to specific classes of hydrocarbons for use as liquid transportation fuels, based on the integration of several flow reactors operated in a cascade mode, where the effluent from the one reactor is simply fed to the next reactor.
Journal ArticleDOI
Recent Advances in Hydrotreating of Pyrolysis Bio-Oil and Its Oxygen-Containing Model Compounds
TL;DR: In this paper, the development of active, selective, and stable hydrotreating catalysts is problematic due to the poor quality of current pyrolysis bio-oil feedstock (i.e., high oxygen content, molecular complexity, coking propensity, and corrosiveness).
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Status and prospects in higher alcohols synthesis from syngas
TL;DR: This review comprehensively overviews syngas-based higher alcohols synthesis in three main sections, highlighting the advances recently made and the challenges that remain open and stimulate upcoming research activities.
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Monolayer bimetallic surfaces: Experimental and theoretical studies of trends in electronic and chemical properties
TL;DR: In this paper, a review of the electronic and chemical properties of monolayer bimetallic surfaces (MBSs) is presented, focusing on the general trends in the electronic properties of MBSs.
Journal ArticleDOI
Bifunctional Catalysts for Upgrading of Biomass-Derived Oxygenates: A Review
TL;DR: A review of recent trends in the development of catalysts for deoxygenation of pyrolysis oil components can be found in this paper, where two different active materials are used to provide catalytic sites for diverse reaction steps.
References
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Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
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Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
Book
Introduction to solid state physics
TL;DR: In this paper, the Hartree-Fock Approximation of many-body techniques and the Electron Gas Polarons and Electron-phonon Interaction are discussed.
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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation.
John P. Perdew,J. A. Chevary,S. H. Vosko,Koblar A. Jackson,Mark R. Pederson,David J. Singh,Carlos Fiolhais +6 more
TL;DR: A way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects as well as significant interconfigurational and interterm errors remain.