A DFT study for CO2 hydrogenation on W(111) and Ni-doped W(111) surfaces

2020 ◽  
Vol 22 (30) ◽  
pp. 17106-17116
Author(s):  
Minhua Zhang ◽  
Song Yin ◽  
Yifei Chen
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Co2 Hydrogenation ◽  
Dft Study ◽  
Functional Theory ◽  
Hydrogenation Of Co

The first-step hydrogenation of CO2 to methanol via HCOO route, COOH route, and RWGS + CO-hydro route on NixW(111) (x = 0, 1, 3) has been studied using density functional theory (DFT) calculations.

Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study

2021 ◽  
Author(s):  
Hanlin Gan ◽  
Liang Peng ◽  
Feng Long Gu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Sodium Azide ◽  
Density Functional ◽  
Dft Study ◽  
Domino Reaction ◽  
Aryl Bromide ◽  
Functional Theory ◽  
Mechanistic Understanding

The mechanism of the Cu(i)-catalyzed domino reaction furnishing 1-aryl-1,2,3-triazole assisted by CuI and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) is explored with density functional theory (DFT) calculations.

scholarly journals Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutions

2019 ◽  
Vol 21 (6) ◽  
pp. 3227-3241 ◽  
Author(s):  
Krishnamoorthy Arumugam ◽  
Neil A. Burton
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Aqueous Solutions ◽  
Density Functional ◽  
Coordination Complexes ◽  
Dft Study ◽  
Redox Behavior ◽  
Functional Theory ◽  
Reduction Potentials ◽  
Uranium Complexes

Of particular interest within the +6 uranium complexes is the linear uranyl(vi) cation and it forms numerous coordination complexes in solution and exhibits incongruent redox behavior depending on coordinating ligands. This DFT study predicts VI/V reduction potentials of a range of uranyl(vi) complexes in non-aqueous solutions within ∼0.10−0.20 eV of experiment.

Role of keto–enol tautomerization in a chiral phosphoric acid catalyzed asymmetric thiocarboxylysis of meso-epoxide: a DFT study

2015 ◽  
Vol 13 (45) ◽  
pp. 10981-10985 ◽  
Author(s):  
Manjaly J. Ajitha ◽  
Kuo-Wei Huang
Keyword(s):  
Density Functional Theory ◽  
Phosphoric Acid ◽  
Dft Calculations ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Chiral Phosphoric Acid ◽  
Acid Catalyzed

The mechanism of a chiral phosphoric acid catalyzed thiocarboxylysis of meso-epoxide was investigated by density functional theory (DFT) calculations (M06-2X).

Band engineering of borophene superlattice based on zigzag nanoribbons: A DFT study

2020 ◽  
Vol 34 (32) ◽  
pp. 2050359
Author(s):  
Yi Zhang ◽  
Weiwei Ju ◽  
Tongwei Li ◽  
Haisheng Li
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Energy Band ◽  
Density Functional ◽  
Magnetic Moments ◽  
Dft Study ◽  
Functional Theory ◽  
Magnetic Systems ◽  
Band Engineering

By performing density functional theory (DFT) calculations, we demonstrate that periodically repeating heterostructures of zigzag borophene nanoribbons (BNR) of different widths can form stable borophene superlattice (BSL). The energy band structures of BSL can be modulated through modifying the width and length of the segments. A metal-semiconductor transition can be obtained when the length of each segment is lengthened, whereas, the magnetism of BSL is influenced by the width of the segments. In those magnetic systems, the magnetic moments are mainly localized on protruding B atoms located at the edge, while no magnetic moments occur in the center B atoms. The hydrogenated BNR and BSL are further investigated. The hydrogenation can modify the electronic properties of BNR and BSL as well as quench the magnetism. All hydrogenated BNR and BSL are non-magnetic. Our results indicate that great potential exists in these systems for borophene utilization in nanoelectronics and spintronics.

DFT Study on Structures, Stabilities and Electronic Properties of Tert-Butyl Silsesquioxanes Si2nO3n(CMe3)2n (n=1-6)

2012 ◽  
Vol 535-537 ◽  
pp. 1552-1555
Author(s):  
Cheng Gen Zhang ◽  
Shu Yuan Yu ◽  
Hai Mei Zhang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Tert Butyl ◽  
Homo Lumo

Density functional theory (DFT) calculations were performed to investigate the structures of tert-butyl silsesquioxanes Si2nO3n(CMe3)2n (n=1-6). Our study focuses on the structures, stabilities, and electronic properties of the tert-butyl silsesquioxanes. The large HOMO–LUMO gaps, which range from 5.68 to 6.99 eV, imply optimal electronic structures for these molecules.

Synthetic Route of Trithiolato-Bridged Dinuclear Arene Ruthenium(II) Complexes [(η6-P-MeC6H4Pri)2Ru2(μ2-SR)3]+

2020 ◽  
Author(s):  
Hedvika Primasova ◽  
Silviya Ninova ◽  
Ulrich Aschauer ◽  
julien Furrer ◽  
Mario de Capitani ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Metal Complexes ◽  
Density Functional ◽  
Ruthenium Complexes ◽  
Experimental Results ◽  
Dft Study ◽  
Synthetic Route ◽  
Functional Theory ◽  
Fundamental Understanding

Several dinuclear thiophenolato-bridged arene ruthenium complexes [(η6-p-MeC6H4Pri)2Ru2(μ2-SC6H4-R)3]+ could so far only<br>be obtained with moderate yields using the synthetic route established in the early 2000s. With much less reactive aliphatic<br>thiols or with bulky thiols, the reactions become even less efficient and the desired complexes are obtained with low yields<br>or not at all. We employed density functional theory (DFT) calculations to gain a fundamental understanding of the reaction<br>mechanisms leading to the formation of dithiolato and trithiolato complexes starting from the dichloro(pcymene)<br>ruthenium(II) dimer [(η6-p-MeC6H4Pri)Ru(μ2-Cl)Cl]2. The results of the DFT study enabled us to rationalise<br>experimental results and allowed us, via a modified synthetic route, to synthesise previously unreported and hitherto<br>considered as unrealistic complexes. Our study opens possibilities for the synthesis of so far inaccessible thiolato-bridged<br>dinuclear arene ruthenium(II) complexes but more generally also the synthesis of other thiolato-bridged dinuclear group 8<br>and 9 metal complexes could be reexamined.

DFT Study on Structures, Stabilities and Electronic Properties of Bromo Silsesquioxanes Si2nO3nBr2n (n=1-5)

2012 ◽  
Vol 581-582 ◽  
pp. 349-352
Author(s):  
Shu Yuan Yu ◽  
Cheng Gen Zhang ◽  
Xu Yang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Homo Lumo

Density functional theory (DFT) calculations were performed to investigate the structures of bromo silsesquioxanes Si2nO3nBr2n (n=1-5). Our study focuses on the structures, stabilities, and electronic properties of the bromo silsesquioxanes. The large HOMO–LUMO gaps, which range from 4.43 to 6.62 eV, imply optimal electronic structures for these molecules.

A DFT study on Zr-SBA-15 catalyzed conversion of ethanol to 1,3-butadiene

2018 ◽  
Vol 20 (18) ◽  
pp. 12970-12978 ◽  
Author(s):  
Xiuqin Dong ◽  
Jia Lu ◽  
Yingzhe Yu ◽  
Minhua Zhang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Surface Properties ◽  
Density Functional ◽  
Molecular Level ◽  
Dft Study ◽  
Functional Theory

Density functional theory (DFT) calculations have been used to elucidate the influence of the surface properties of Zr-SBA-15 on the conversion of ethanol to 1,3-butadiene at the molecular level.

scholarly journals Synthetic Route of Trithiolato-Bridged Dinuclear Arene Ruthenium(II) Complexes [(η6-P-MeC6H4Pri)2Ru2(μ2-SR)3]+

2020 ◽  
Author(s):  
Hedvika Primasova ◽  
Silviya Ninova ◽  
Ulrich Aschauer ◽  
julien Furrer
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Experimental Results ◽  
Dft Study ◽  
Synthetic Route ◽  
Functional Theory ◽  
Fundamental Understanding ◽  
Aliphatic Thiols

Several dinuclear trithiophenolato-bridged arene ruthenium complexes [(η6-p-MeC6H4Pri)2Ru2(μ2-SC6H4-R)3]+ could so far only be obtained with moderate yields using the synthetic route established in the early 2000s. With much less reactive aliphatic thiols or with bulky thiols, the reactions become even less efficient and the desired trithiolato complexes are obtained either only with bad yields or not at all. We employ density functional theory (DFT) calculations to gain a fundamental understanding of the reaction mechanisms leading to the formation of trithiolato complexes starting from the dichloro(p-cymene)ruthenium(II) dimer [(η6-p-MeC6H4Pri)Ru(μ2-Cl)Cl]2. The results of this DFT study enable us to rationalize experimental results and allow us, via a modified synthetic route, to synthesize the previously unreported and hitherto considered as unrealistic trithiolato complex [(η6-p-MeC6H4Pri)2Ru2(μ2-SC6H11)3]+. Our DFT study opens possibilities for the synthesis of so far inaccessible thiolato-bridged dinuclear arene ruthenium(II) complexes but more generally also the synthesis of other thiolato-bridged dinuclear group 8 and 9 metal com-plexes could be reexamined.

scholarly journals Synthetic Route of Trithiolato-Bridged Dinuclear Arene Ruthenium(II) Complexes [(η6-P-MeC6H4Pri)2Ru2(μ2-SR)3]+

2020 ◽  
Author(s):  
Hedvika Primasova ◽  
Silviya Ninova ◽  
Ulrich Aschauer ◽  
julien Furrer ◽  
Mario de Capitani ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Metal Complexes ◽  
Density Functional ◽  
Ruthenium Complexes ◽  
Experimental Results ◽  
Dft Study ◽  
Synthetic Route ◽  
Functional Theory ◽  
Fundamental Understanding

Several dinuclear thiophenolato-bridged arene ruthenium complexes [(η6-p-MeC6H4Pri)2Ru2(μ2-SC6H4-R)3]+ could so far only<br>be obtained with moderate yields using the synthetic route established in the early 2000s. With much less reactive aliphatic<br>thiols or with bulky thiols, the reactions become even less efficient and the desired complexes are obtained with low yields<br>or not at all. We employed density functional theory (DFT) calculations to gain a fundamental understanding of the reaction<br>mechanisms leading to the formation of dithiolato and trithiolato complexes starting from the dichloro(pcymene)<br>ruthenium(II) dimer [(η6-p-MeC6H4Pri)Ru(μ2-Cl)Cl]2. The results of the DFT study enabled us to rationalise<br>experimental results and allowed us, via a modified synthetic route, to synthesise previously unreported and hitherto<br>considered as unrealistic complexes. Our study opens possibilities for the synthesis of so far inaccessible thiolato-bridged<br>dinuclear arene ruthenium(II) complexes but more generally also the synthesis of other thiolato-bridged dinuclear group 8<br>and 9 metal complexes could be reexamined.

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