Exploring the molecular mechanisms of reactions at surfaces

The study of the molecular mechanism of chemical reactions occurring at solid surfaces is of primary importance to understand heterogeneous catalysis from a microscopic point of view. The present paper reviews the state of the art methods of electronic structure and the surface models currently used...

• Auteur principal: Gonzalez Perez, S. (author)
• Format: article
• Publié: 2017
• Sujets: DENSITY-FUNCTIONAL THEORY; AUGMENTED-WAVE METHOD; AB-INITIO; THERMAL-DECOMPOSITION; ETHYLENE EPOXIDATION; METAL-SURFACES; HETEROGENEOUS EPOXIDATION; ELECTRONIC-STRUCTURE; SELECTIVE OXIDATION; RHCU(111) SURFACES
• Accès en ligne: http://dspace.utpl.edu.ec/handle/123456789/18983