Modeling Catalytic Reactions on Surfaces with Density Functional Theory

2011 ◽  
pp. 1-38 ◽  
Author(s):  
John A. Keith ◽  
Josef Anton ◽  
Payam Kaghazchi ◽  
Timo Jacob
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Catalytic Reactions ◽  
Functional Theory

Density Functional Theory in Surface Science and Heterogeneous Catalysis

MRS Bulletin ◽  
2006 ◽  
Vol 31 (9) ◽  
pp. 669-674 ◽  
Author(s):  
J.K. Nørskov ◽  
M. Scheffler ◽  
H. Toulhoat
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Heterogeneous Catalysis ◽  
Surface Science ◽  
Density Functional ◽  
Catalytic Reactions ◽  
Solid Surfaces ◽  
Atomic Scale ◽  
Functional Theory ◽  
Insight Into

AbstractSolid surfaces are used extensively as catalysts throughout the chemical industry, in the energy sector, and in environmental protection. Recently, density functional theory has started providing new insight into the atomic-scale mechanisms of heterogeneous catalysis, helping to interpret the large amount of experimental data gathered during the last decades. This article shows how density functional theory can be used to describe the state of the surface during reactions and the rate of catalytic reactions. It will also show how we are beginning to understand the variation in catalytic activity from one transition metal to the next. Finally, the prospects of using calculations to guide the development of new catalysts in industry will be discussed.

Catalytic reactions of hydrocarbons promoted by coordination unsaturated Zr and Ti compounds: A density functional theory study

2009 ◽  
Vol 64 (6) ◽  
pp. 343-365 ◽  
Author(s):  
L. Yu. Ustynyuk ◽  
D. V. Besedin ◽  
I. E. Nifant’ev ◽  
E. A. Fushman ◽  
Yu. A. Ustynyuk ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Catalytic Reactions ◽  
Density Functional Theory Study ◽  
Functional Theory

Adsorption of AuxCuy (x + y = 1, 2, 3) nanoclusters on the anatase TiO2(101) surface and their catalytic activity: a density functional theory study

2017 ◽  
Vol 7 (23) ◽  
pp. 5709-5722 ◽  
Author(s):  
Zong-You Jiang ◽  
Zong-Yan Zhao
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Catalytic Reactions ◽  
Catalytic Process ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Au Clusters ◽  
The Cost

The adsorption of AuxCuy (x + y = 1, 2, 3) nanoclusters on the anatase TiO2(101) surface were studied in detail using density functional theory. The introduction of Cu atoms in Au clusters not only significantly reduces the cost, but also changes the catalytic process of Au/TiO2, which may be helpful to some catalytic reactions.

ChemInform Abstract: Modeling Catalytic Reactions on Surfaces with Density Functional Theory

ChemInform ◽  
2012 ◽  
Vol 43 (37) ◽  
pp. no-no
Author(s):  
John A. Keith ◽  
Josef Anton ◽  
Payam Kaghazchi ◽  
Timo Jacob
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Catalytic Reactions ◽  
Functional Theory

scholarly journals Identifying systematic DFT errors in catalytic reactions

2015 ◽  
Vol 5 (11) ◽  
pp. 4946-4949 ◽  
Author(s):  
Rune Christensen ◽  
Heine A. Hansen ◽  
Tejs Vegge
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Catalytic Reactions ◽  
Functional Theory ◽  
Reduction Reactions

Using CO2 reduction reactions as examples, we present a widely applicable method for identifying the main source of errors in density functional theory (DFT) calculations.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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