GIL REBAZA Arles Victor
Greenhouse effect: dissociation of the Cu(100) surface with coadsorbed alkaline promoters. A generalized mechanism
T.C. FARIAS GUIMARAES; A.V. GIL REBAZA
Brazilian Applied Science Review
Brazilian Journals Publicações de Periódicos e Editora Ltda
Our model of mechanism based on the Non-Synchronized Resonance Theory of Pauling Covalent Bonds was previously tested for non-promoted systems, bimetallic systems, systems with promoters added to the catalyst network and for semiconductor materials. In this work we evaluated the influence of the alkaline promoters on CO dissociation on the Cu (100) surface byHartree-Fock calculations with Effective Core Potential (ECP) and land-based base1 dz sets in the Self Consistent Field (SCF ) and MP2. For comparative purposes we also perform othercalculations with the VASP code, where the use of PAWPBE Pseudopotencies, with a cut-off energy of 500 eV, for the reciprocal space we use a 5x5x1 network in a Monkhorst Pack scheme. Another objective of this work is to pay tribute to Master L. Pauling who, after 25 years of his legacy, continues to contribute to all of us researchers so that we can reach the desired goal of balancing the carbon cycle through various reactions with reusable resources. This implies at first the reactions of dissociation or oxidation of CO, capture of CO2, and its reduction of photocatalyticor electrocatalytic.