Bridging Materials and Pressure Gaps in Surface Science and Heterogeneous Catalysis

2013 ◽  
pp. 3-17 ◽  
Author(s):  
Jeong Young Park ◽  
Gabor A. Somorjai
Keyword(s):  
Heterogeneous Catalysis ◽  
Surface Science

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.

Heterogeneous Catalysis: Can Surface Science Contribute?

Science ◽  
1974 ◽  
Vol 185 (4153) ◽  
pp. 772-774 ◽  
Author(s):  
A. L. Robinson
Keyword(s):  
Heterogeneous Catalysis ◽  
Surface Science
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