scholarly journals A Computational Study of the Properties of Pd, Cu and Zn Surfaces

2021 ◽  
Author(s):  
Lara Kabalan ◽  
Igor Kowalec ◽  
Richard Catlow ◽  
Andrew Logsdail
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Lattice Parameter ◽  
Density Functionals ◽  
Functional Theory ◽  
Catalytic Chemistry ◽  
Bulk Structures ◽  
Nanoparticle Sizes ◽  
Cu And Zn

<p>We report a detailed Density Functional Theory (DFT) based investigation of the structure and stability of bulk and surface structures for the Group 10-12 elements Pd, Cu and Zn, considering the effect of the choice of exchange-correlation density functionals and computation parameters. For the initial bulk structures, the lattice parameter and cohesive energy are calculated, which are then augmented by calculation of surface energies and work functions for the lower-index surfaces. Of the 22 density functionals considered, we highlight the mBEEF density functional as providing the best overall agreement with experimental data. The optimal density functional choice is applied to the study of higher index surfaces for the three metals, and Wulff constructions performed for nanoparticles with a radius of 11nm, commensurate with nanoparticle sizes commonly employed in catalytic chemistry. For Pd and Cu, the low-index (111) facet is dominant in the constructed nanoparticles, covering ~50% of the surface, with (100) facets covering a further 10 to 25%; however, non-negligible coverage from higher index (332), (332) and (210) facets are also observed for Pd, and (322), (221) and (210) surfaces are observed for Cu. In contrast, only the (0001) and (10-10) facets are observed for Zn. Overall, our results highlight the need for carefully validation of computational settings before performing extensive density functional theory investigations of surface properties and nanoparticle structures of metals.</p>

scholarly journals A Computational Study of the Properties of Pd, Cu and Zn Surface

2021 ◽  
Author(s):  
Lara Kabalan ◽  
Igor Kowalec ◽  
Richard Catlow ◽  
Andrew Logsdail
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Lattice Parameter ◽  
Density Functionals ◽  
Functional Theory ◽  
Catalytic Chemistry ◽  
Bulk Structures ◽  
Nanoparticle Sizes ◽  
Cu And Zn

<p>We report a detailed Density Functional Theory (DFT) based investigation of the structure and stability of bulk and surface structures for the Group 10-12 elements Pd, Cu and Zn, considering the effect of the choice of exchange-correlation density functionals and computation parameters. For the initial bulk structures, the lattice parameter and cohesive energy are calculated, which are then augmented by calculation of surface energies and work functions for the lower-index surfaces. Of the 22 density functionals considered, we highlight the mBEEF density functional as providing the best overall agreement with experimental data. The optimal density functional choice is applied to the study of higher index surfaces for the three metals, and Wulff constructions performed for nanoparticles with a radius of 11nm, commensurate with nanoparticle sizes commonly employed in catalytic chemistry. For Pd and Cu, the low-index (111) facet is dominant in the constructed nanoparticles, covering ~50% of the surface, with (100) facets covering a further 10 to 25%; however, non-negligible coverage from higher index (332), (332) and (210) facets are also observed for Pd, and (322), (221) and (210) surfaces are observed for Cu. In contrast, only the (0001) and (10-10) facets are observed for Zn. Overall, our results highlight the need for carefully validation of computational settings before performing extensive density functional theory investigations of surface properties and nanoparticle structures of metals.</p>

scholarly journals A Computational Study of the Properties of Pd, Cu and Zn Surfaces

2021 ◽  
Author(s):  
Lara Kabalan ◽  
Igor Kowalec ◽  
Richard Catlow ◽  
Andrew Logsdail
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Lattice Parameter ◽  
Density Functionals ◽  
Functional Theory ◽  
Catalytic Chemistry ◽  
Bulk Structures ◽  
Nanoparticle Sizes ◽  
Cu And Zn

<p>We report a detailed Density Functional Theory (DFT) based investigation of the structure and stability of bulk and surface structures for the Group 10-12 elements Pd, Cu and Zn, considering the effect of the choice of exchange-correlation density functionals and computation parameters. For the initial bulk structures, the lattice parameter and cohesive energy are calculated, which are then augmented by calculation of surface energies and work functions for the lower-index surfaces. Of the 22 density functionals considered, we highlight the mBEEF density functional as providing the best overall agreement with experimental data. The optimal density functional choice is applied to the study of higher index surfaces for the three metals, and Wulff constructions performed for nanoparticles with a radius of 11nm, commensurate with nanoparticle sizes commonly employed in catalytic chemistry. For Pd and Cu, the low-index (111) facet is dominant in the constructed nanoparticles, covering ~50% of the surface, with (100) facets covering a further 10 to 25%; however, non-negligible coverage from higher index (332), (332) and (210) facets are also observed for Pd, and (322), (221) and (210) surfaces are observed for Cu. In contrast, only the (0001) and (10-10) facets are observed for Zn. Overall, our results highlight the need for carefully validation of computational settings before performing extensive density functional theory investigations of surface properties and nanoparticle structures of metals.</p>

scholarly journals A computational study of the properties of low- and high-index Pd, Cu and Zn surfaces

2021 ◽  
Author(s):  
Lara Kabalan ◽  
Igor Kowalec ◽  
C. Richard A. Catlow ◽  
Andrew J Logsdail
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
High Index ◽  
Surface Structures ◽  
Functional Theory ◽  
Structure And Stability ◽  
Group 10 ◽  
Cu And Zn

We report a detailed Density Functional Theory (DFT) based investigation of the structure and stability of bulk and surface structures for the Group 10-12 elements Pd, Cu and Zn, considering...

scholarly journals Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles

Molecules ◽  
2021 ◽  
Vol 26 (7) ◽  
pp. 1947
Author(s):  
Delano P. Chong
Keyword(s):  
Density Functional Theory ◽  
Vapor Phase ◽  
Density Functional ◽  
Computational Study ◽  
Geometry Optimization ◽  
The Other ◽  
Functional Theory ◽  
Electron Spectra

After geometry optimization, the electron spectra of indole and four azaindoles are calculated by density functional theory. Available experimental photoemission and excitation data for indole and 7-azaindole are used to compare with the theoretical values. The results for the other azaindoles are presented as predictions to help the interpretation of experimental spectra when they become available.

scholarly journals A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18246-18251
Author(s):  
Selçuk Eşsiz
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Metal Free ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

scholarly journals Experimental and Computational Studies on N-alkylation Reaction of N-Benzoyl 5-(Aminomethyl)Tetrazole

Chemistry ◽  
2021 ◽  
Vol 3 (3) ◽  
pp. 704-713
Author(s):  
Younas Aouine ◽  
Aaziz Jmiai ◽  
Anouar Alami ◽  
Abdallah El Asri ◽  
Souad El Issami ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Density Functional ◽  
Computational Study ◽  
Benzyl Bromide ◽  
13C Nmr Spectroscopy ◽  
Alkylation Reaction ◽  
Computational Studies ◽  
Functional Theory ◽  
1H And 13C Nmr

The N-alkylation reaction of N-benzoyl 5-(aminomethyl)tetrazole (5-AMT) with benzyl bromide was carried out in the presence of K2CO3 as a base. Two separable regioisomers were obtained, thus their purification led to determine the proportion of each of them, and their structures were attributed essentially based on 1H and 13C NMR spectroscopy in addition to the elemental analysis and MS data. In order to confirm the results obtained at the synthesis level, a computational study was carried out by application of density functional theory (DFT) using the Becke three-parameter hybrid exchange functional and the Lee-Yang-Parr correlation functional (B3LYP).

scholarly journals A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

2017 ◽  
Vol 19 (48) ◽  
pp. 32184-32215 ◽  
Author(s):  
Lars Goerigk ◽  
Andreas Hansen ◽  
Christoph Bauer ◽  
Stephan Ehrlich ◽  
Asim Najibi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Main Group ◽  
Density Functionals ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Benchmark Database ◽  
Electronic Structure Methods

We present the updated and extended GMTKN55 benchmark database for more accurate and extensive energetic evaluation of density functionals and other electronic structure methods with detailed guidelines for method users.

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