Journal ArticleDOI
A DFT and MD study of aqueous-phase dehydrogenation of glycerol on Pt(1 1 1): comparing chemical accuracy versus computational expense in different methods for calculating aqueous-phase system energies
TLDR
Glycerol, which is one of the most abundant byproducts in biodiesel production, can be converted into H2 through aqueous-phase reforming (APR) as mentioned in this paper.Abstract:
Glycerol, which is one of the most abundant by-products in biodiesel production, can be converted into H2 through aqueous-phase reforming (APR). Dehydrogenation is one of the main processes in glyc...read more
Citations
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Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Journal ArticleDOI
Catalytic Transfer Hydrogenation of Biomass‐Derived Substrates to Value‐Added Chemicals on Dual‐Function Catalysts: Opportunities and Challenges
TL;DR: This Review focuses on the rational design of dual-functionalized catalysts for synchronous H2 generation and hydrogenation of bio-feedstocks into value-added chemicals through CTH technologies to provide insights into future designs for the atom-economical conversion of biomass into fuels and chemicals.
Journal ArticleDOI
Origins of complex solvent effects on chemical reactivity and computational tools to investigate them: a review
TL;DR: In this article, the authors discuss the fundamental reasons behind observed solvent effects with suitable examples, and provide an overview of some of these methods and their application and potential to demonstrate their application.
Journal ArticleDOI
Liquid-Phase Modeling in Heterogeneous Catalysis
Mohammad Saleheen,Andreas Heyden +1 more
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Solvation effects on DFT predictions of ORR activity on metal surfaces
Qiang Zhang,Aravind Asthagiri +1 more
TL;DR: The implicit and explicit solvation approach for density functional theory (DFT) predictions of the oxygen reduction reaction (ORR) activity on Pt (111) and other metal surfaces under acidic conditions was compared in this article.
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.
Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
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.
Related Papers (5)
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more