Journal ArticleDOI
Kinetics of non-oxidative propane dehydrogenation on Cr2O3 and the nature of catalyst deactivation from first-principles simulations
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TLDR
In this article, a complete reaction pathway for the dehydrogenation of propane to propene and ultimately to propyne (methylacetylene) was considered, and a kinetic model for the reaction was proposed.About:
This article is published in Journal of Catalysis.The article was published on 2020-06-01. It has received 45 citations till now. The article focuses on the topics: Reaction rate & Catalysis.read more
Citations
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C-H bond activation in light alkanes: a theoretical perspective.
TL;DR: In this paper, a recent review describes the recent progress in computational catalysis that has addressed the C-H bond activation of light alkenes, with emphasis placed on kinetic and mechanistic insights obtained from DFT assisted microkinetic analysis into steam and dry reforming, and the partial oxidation dependence on metal/oxide surfaces and nanoparticle size.
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Propane to olefins tandem catalysis: a selective route towards light olefins production.
TL;DR: The state of the art of PDH, propylene metathesis and PTO reactions are described, highlighting the open challenges and opportunities in the field and understanding the whole PTO tandem-catalysis system will require new efforts in theoretical modelling and operando spectroscopy experiments.
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Improved catalytic performance of CrOx catalysts supported on foamed Sn-modified alumina for propane dehydrogenation
TL;DR: In this article, foamed alumina modified by tin was prepared to support CrOx catalysts for propane dehydrogenation, and the added tin inhibited the formation of coke deposition due to decreased strong acid sites, Cr sites density and Cr3+ content on the surface of the catalysts.
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Effect of Surface Oxidation on Oxidative Propane Dehydrogenation over Chromia: An Ab Initio Multiscale Kinetic Study.
TL;DR: In this article, the authors investigated how Cr2O3 catalyzes this reaction in oxidized and reducing environments, and showed that over the reduced surface, propene and hydrogen form with high selectivity.
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Ab Initio Multiscale Process Modeling of Ethane, Propane and Butane Dehydrogenation Reactions: A Review
TL;DR: In this article, the state-of-the-art for saturated organic short chain hydrocarbons (ethane, propane, and butane) is presented, which combines atomistic-, bridging across mechanistic mesoscale kinetics, towards reactor- or macroscale.
References
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Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
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Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
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From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
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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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Ab initio molecular dynamics for liquid metals.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.