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First-principles investigations of Ni3Al(111) and NiAl(110) surfaces at metal dusting conditions

Authors: 
Souheil Saadi, Berit Hinnemann, Charlotte C. Appel, Stig Helveg, Frank Abild-Pedersen, Jens K. Nørskov
Year of publication: 
2011
Journal: 
Surface Science
DOI: 
10.1016/j.susc.2010.12.023

... Surface Science. Volume 605, Issues 5–6, March 2011, Pages 582–592. Cover image Cover image. First - principles investigations of Ni 3 Al( 111 ) and NiAl ( 110 ) surfaces at metal dusting conditions . ... Therefore, the first step of this investigation is to study the stability of the ...

Research Areas: 
Heterogeneous catalysis, Synthetic fuels and chemicals, Theoretical method development, Adsorption models, Descriptors