Journal ArticleDOI
Suppressing Metal Leaching in a Supported Co/SiO2 Catalyst with Effective Protectants in the Hydroformylation Reaction
Jiaojiao Zhao,Yurong He,Fei Wang,Wentao Zheng,Chun-Fang Huo,Xi Liu,Haijun Jiao,Haijun Jiao,Yong Yang,Yong-Wang Li,Xiaodong Wen +10 more
TLDR
For the hydroformylation of alkenes, developing ligand-free heterogeneous catalysts is a research focus because of both fundamental research interests and potential commercial applications as discussed by the authors.Abstract:
For the hydroformylation of alkenes, developing ligand-free heterogeneous catalysts is a research focus because of both fundamental research interests and potential commercial applications. However...read more
Citations
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Styrene Hydroformylation with In Situ Hydrogen: Regioselectivity Control by Coupling with the Low-Temperature Water-Gas Shift Reaction.
TL;DR: A novel approach to selectively obtain linear aldehydes in hydroformylation of styrene and its derivatives was realized by coupling with a water-gas shift reaction on Rh single-atom catalyst without using ligands.
Journal ArticleDOI
Advanced oxidation processes: Performance, advantages, and scale-up of emerging technologies.
TL;DR: In this paper , the authors present the detailed mechanisms of emerging AOP technologies, their performance for treatment of contaminants of emerging concern, the relative advantages and disadvantages of each technology, and the remaining challenges to scale-up and implementation.
Journal ArticleDOI
Iron active sites encapsulated in N-doped graphite for efficiently selective degradation of emerging contaminants via peroxymonosulfate (PMS) activation: Inherent roles of adsorption and electron-transfer dominated nonradical mechanisms
TL;DR: In this article , a graphite-based graphite catalyst was successfully synthesized to degrade sulfisoxazole (SIZ) via peroxymonosulfate (PMS) activation.
Journal ArticleDOI
Modulating the Local Coordination Environment of Single-Atom Catalysts for Enhanced Catalytic Performance in Hydrogen/Oxygen Evolution Reaction.
TL;DR: In this article , a review of single-atom catalysts (SACs) development is presented, emphasizing the association between the regulation of coordination environments (e.g., coordination atoms, numbers, sites, structures) and the electrocatalytic performance of the hydrogen evolution reaction and oxygen evolution reaction.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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
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.
Journal ArticleDOI
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
TL;DR: The revised DFT-D method is proposed as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.