scholarly journals Epoxidation of propene using Au/TiO2: on the difference between H2 and CO as a co-reactant

2017 ◽  
Vol 7 (11) ◽  
pp. 2252-2261 ◽  
Author(s):  
Shamayita Kanungo ◽  
Yaqiong Su ◽  
M. F. Neira d'Angelo ◽  
Jaap C. Schouten ◽  
Emiel J. M. Hensen
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Reducing Gas ◽  
Propene Oxide ◽  
The Difference

The role of the reducing gas in the direct epoxidation of propene to propene oxide (PO) using O2 over a Au/TiO2 catalyst was studied through experiments and density functional theory calculations.

Oxides, Silicides, and Silicates of Zirconium and Hafnium; Density Functional Theory Study

2002 ◽  
Vol 716 ◽  
Author(s):  
Maciej Gutowski ◽  
John E. Jaffe ◽  
Chun-Li Liu ◽  
Matt Stoker ◽  
Anatoli Korkin
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Gate Dielectric ◽  
Density Functional Theory Calculations ◽  
Heat Of Formation ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Exchange Correlation ◽  
The Difference ◽  
Constituent Elements

AbstractIt is known that the chemistries of hafnium and zirconium are more nearly identical than for any other two congeneric elements. Thus, both zirconia and hafnia, with the dielectric constant K > 20, have emerged as potential replacements for silica (K = 3.9) as a gate dielectric. We report an important difference between the zirconia/Si and hafnia/Si interfaces based on density functional theory calculations with the Perdew-Wang 91 exchange-correlation functional on the oxides, silicides, and silicates of Zr and Hf. The zirconia/Si interface has been found to be unstable with respect to formation of silicides whereas the hafnia/Si interface is stable. The difference between the two interfaces results from the fact that HfO2 is more stable than ZrO2 (i.e. has a larger heat of formation from its constituent elements) by more than 53 kJ/mol. The hafnium silicides, on the other hand, are less stable than zirconium silicides by ca. 20 kJ/mol.

The role of exchange–correlation functional on the description of multiferroic properties using density functional theory: the ATiO3 (A = Mn, Fe, Ni) case study

RSC Advances ◽  
2016 ◽  
Vol 6 (103) ◽  
pp. 101216-101225 ◽  
Author(s):  
Renan Augusto Pontes Ribeiro ◽  
Sergio Ricardo de Lazaro ◽  
Carlo Gatti
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Multiferroic Properties ◽  
Exchange Correlation

In this study, ab initio density functional theory calculations were performed on ATiO3 (A = Mn, Fe, Ni) materials for multiferroic applications.

Role of Zr in strengthening MoSi2 from density functional theory calculations

2018 ◽  
Vol 145 ◽  
pp. 470-476 ◽  
Author(s):  
Hui Zheng ◽  
Richard Tran ◽  
Xiang-Guo Li ◽  
Balachandran Radhakrishnan ◽  
Shyue Ping Ong
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Understanding the role of frustrated Lewis pairs as ligands in transition metal-catalyzed reactions

2020 ◽  
Vol 49 (10) ◽  
pp. 3129-3137 ◽  
Author(s):  
Jorge Juan Cabrera-Trujillo ◽  
Israel Fernández
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
State Of The Art ◽  
Density Functional Theory Calculations ◽  
Frustrated Lewis Pairs ◽  
Functional Theory ◽  
Catalyzed Reactions ◽  
Metal Catalyzed ◽  
Lewis Pairs

The role of frustrated Lewis pairs (FLPs) as ligands in gold(i) catalyzed-reactions has been computationally investigated by using state-of-the-art density functional theory calculations.

scholarly journals Density-functional theory models of Fe(iv)O reactivity in metal–organic frameworks: self-interaction error, spin delocalisation and the role of hybrid exchange

2020 ◽  
Vol 22 (22) ◽  
pp. 12821-12830
Author(s):  
Fernan Saiz ◽  
Leonardo Bernasconi
Keyword(s):  
Density Functional Theory ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Metal Organic ◽  
Organic Framework

We study the reactivity of Fe(iv)O moieties supported by a metal–organic framework (MOF-74) in the oxidation reaction of methane to methanol using all-electron, periodic density-functional theory calculations.

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