Adsorption of Associating Fluids on Solid Surfaces:  Wetting Transition from Density Functional Theory

1999 ◽  
Vol 103 (21) ◽  
pp. 4466-4473 ◽  
Author(s):  
Andrzej Patrykiejew ◽  
Stefan Sokołowski
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Solid Surfaces ◽  
Wetting Transition ◽  
Associating Fluids ◽  
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.

Associating fluids with four bonding sites against a hard wall: density functional theory

1997 ◽  
Vol 90 (5) ◽  
pp. 759-772 ◽  
Author(s):  
By CHAD J. SEGURA ◽  
WALTER G. CHAPMAN and KESHAWA P. SHUKLA
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hard Wall ◽  
Associating Fluids ◽  
Functional Theory

Capillary Condensation of Associating Fluids in Slit-Like Pores: A Density Functional Theory

1999 ◽  
Vol 214 (1) ◽  
pp. 91-100 ◽  
Author(s):  
Krzysztof Stepniak ◽  
Andrzej Patrykiejew ◽  
Zofia Sokołowska ◽  
Stefan Sokołowski
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Capillary Condensation ◽  
Associating Fluids ◽  
Functional Theory
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