Successful a Priori Modeling of CO Adsorption on Pt(111) Using Periodic Hybrid Density Functional Theory.

The adsorption of CO on the surface of metals such as Pt(111)is of great interest owing to the industrial importance of the catalytic oxidation of pollutant CO. To date, reliable high-level calculations of this process have not been possible, a situation often referred to as the ‘CO/Pt(111) puzzle’....

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Publicado en:	Journal of the American Chemical Society Vol. 129; no. 34; pp. 10402 - 10408
Autores principales:	Yun Wang, De Gironcoli, Stefano, Hush, Noel S., Reimers, Jeffrey R.
Formato:	Artículo
Publicado:	American Chemical Society 8/29/2007
Materias:	Adsorption (Chemistry) Density functionals Oxidation Carbon monoxide Absorption Chemical engineering
Acceso en línea:	Ver este registro en EBSCOhost