Journal ArticleDOI
Revisit the Role of Metal Dopants in Enhancing the Selectivity of Ag-Catalyzed Ethylene Epoxidation: Optimizing Oxophilicity of Reaction Site via Cocatalytic Mechanism
TLDR
The pristine transition metals (TMs) offer limited choices for high-performance heterogeneous catalysts because they are usually restricted in less optimal regions on the reactivity volcano map as mentioned in this paper.Abstract:
The pristine transition metals (TMs) offer limited choices for high-performance heterogeneous catalysts because they are usually restricted in less optimal regions on the reactivity volcano map. Us...read more
Citations
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Shape- and size-specific chemistry of Ag nanostructures in catalytic ethylene epoxidation
Phillip Christopher,Suljo Linic +1 more
TL;DR: In this article, shape and size controlled synthesis of Ag nanoparticles is used to show that silver nanocubes exhibit higher selectivity than nanowires and nanospheres for a given shape, larger particles offer improved selectivity.
Journal ArticleDOI
Understanding Trends in Ethylene Epoxidation on Group IB Metals
Hao Li,Ang Cao,Jens K. Nørskov +2 more
Journal ArticleDOI
Factors controlling oxophilicity and carbophilicity of transition metals and main group metals
TL;DR: In this article, a predictive model was proposed to predict oxophilic and carbophilic properties of transition metals and main group metals, including DFT-calculated adsorption energies and experimental formation energies.
Journal ArticleDOI
Electrochemical carbon dioxide reduction on copper–zinc alloys: ethanol and ethylene selectivity analysis
TL;DR: In this article , the effect of local atomic arrangement of CuZn alloys was demonstrated on enhanced ethanol selectivity from CO 2 RR and supported by density functional theory (DFT) calculations.
Journal ArticleDOI
Active Site of Catalytic Ethene Epoxidation: Machine-Learning Global Pathway Sampling Rules Out the Metal Sites
TL;DR: In this paper, a machine-learning-based reaction exploration was used to reveal the true active site of an Ag-based catalyst in ethene oxidation on both Ag(100) and Ag(111) metal surfaces.
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.
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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
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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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.
Journal ArticleDOI
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
TL;DR: In this article, a modification of the nudged elastic band method for finding minimum energy paths is presented, where one of the images is made to climb up along the elastic band to converge rigorously on the highest saddle point.