Adsorption of Small Organic Acids and Polyphenols on Hematite Surfaces: Density Functional Theory + Thermodynamics Analysis

2021 ◽  
Author(s):  
Logan J. Augustine ◽  
Ali Abbaspour Tamijani ◽  
Jennifer L. Bjorklund ◽  
Hind A. Al-Abadleh ◽  
Sara E. Mason
Keyword(s):  
Density Functional Theory ◽  
Organic Acids ◽  
Density Functional ◽  
Functional Theory ◽  
Thermodynamics Analysis

Surface Structure Sensitivity of Hydrodeoxygenation of Biomass-derived Organic Acids over Palladium Catalysts: A Microkinetic Modeling Approach

2021 ◽  
Author(s):  
Subrata K. Kundu ◽  
Vijay Solomon Rajadurai ◽  
Wenqiang Yang ◽  
Eric Walker ◽  
Osman Mamun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition State ◽  
Organic Acids ◽  
Organic Acid ◽  
Palladium Catalysts ◽  
Density Functional ◽  
Transition State Theory ◽  
State Theory ◽  
Propanoic Acid ◽  
Functional Theory

Microkinetic models based on parameters obtained from density functional theory and transition state theory have been developed for the hydrodeoxygenation (HDO) of propanoic acid, a model lignocellulosic biomass-derived organic acid,...

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
Sign in / Sign up

Export Citation Format

Share Document