Journal ArticleDOI
RuPd Alloy Nanoparticles Supported on N-Doped Carbon as an Efficient and Stable Catalyst for Benzoic Acid Hydrogenation
TLDR
RuPd alloy nanoparticles (3.6 nm) uniformly dispersed on N-doped carbon were prepared via a simple ultrasound-assisted coreduction method in this paper, and the RuPd/CN is highly active, selective, and stable in the hydrogenation of benzoic acid to cyclohexanecarboxylic acid under mild conditions with a TOF up to 2066 h-1.Abstract:
RuPd alloy nanoparticles (3.6 nm) uniformly dispersed on N-doped carbon (RuPd/CN) was prepared via a simple ultrasound-assisted coreduction method. The RuPd/CN is highly active, selective, and stable in the hydrogenation of benzoic acid to cyclohexanecarboxylic acid under mild conditions with a TOF up to 2066 h–1. It was found that the bimetallic RuPd/CN catalyst exhibited a substantially enhanced activity in comparison with the monometallic catalysts (Ru/CN and Pd/CN). The reason for the higher performance of the RuPd/CN catalyst is considered to be the increased Ru0 /Run+ ratio induced by the electronic interaction between Ru and Pd, as evidenced by various characterizations. Notably, the different phenomenon of activity platform on different catalysts ascribed to the effect of hydrogen pressure was newly observed and further explained by first-principle studies. Moreover, the factors influencing the adsorption modes of BA, especially the configuration of the carboxyl group, have been investigated preli...read more
Citations
More filters
Journal ArticleDOI
Highly uniform Ru nanoparticles over N-doped carbon: pH and temperature-universal hydrogen release from water reduction
TL;DR: In this paper, Ru nanoparticles over N-doped carbon (Ru@CN) were designed and confirmed as a promising candidate for the hydrogen evolution reaction (HER) over a wide pH range.
Journal ArticleDOI
Metal/Porous Carbon Composites for Heterogeneous Catalysis: Old Catalysts with Improved Performance Promoted by N-Doping
TL;DR: In this article, the fabrication methods for N-doped carbon-supported metal catalysts and the catalytic application of these fascinating materials are discussed. And the authors focus on the fabrication and fabrication methods of these materials and their application in heterogeneous catalysis.
Journal ArticleDOI
Nitrogen-doped porous carbon materials: promising catalysts or catalyst supports for heterogeneous hydrogenation and oxidation
TL;DR: In this article, the fabrication methods for nitrogen-doped porous carbon (NPC) materials used in heterogeneous hydrogenation and oxidations and highlight the intrinsic catalytic mechanisms along with the catalyst design strategies.
Journal ArticleDOI
Cobalt Encapsulated in N-Doped Graphene Layers: An Efficient and Stable Catalyst for Hydrogenation of Quinoline Compounds
TL;DR: Porous nitrogen-doped graphene layers encapsulating cobalt nanoparticles (NPs) were prepared by the direct pyrolysis process as discussed by the authors, and the resulting hybrids catalyze the hydrogenation of diverse quinoline compounds to access the corresponding tetrahydro derivatives (THQs), important molecules present in fine and bulk chemicals.
Journal ArticleDOI
Boosting Catalysis of Pd Nanoparticles in MOFs by Pore Wall Engineering: The Roles of Electron Transfer and Adsorption Energy
TL;DR: This work highlights the influence of the surface microenvironment of guest metal NPs, the catalytic activity of which is dominated by electron transfer and the adsorption energy, via the systematic substitution of metal and functional groups in host MOFs.
References
More filters
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
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.
Journal ArticleDOI
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
TL;DR: In this paper, a simple formulation of a generalized gradient approximation for the exchange and correlation energy of electrons has been proposed by Perdew, Burke, and Ernzerhof (PBE), which improves the chemisorption energy of atoms and molecules on transition-metal surfaces.