Interaction between (H2, CO2) and Cu5Zn8 to study the effect of catalytic properties using DFT

Abstract

The model of CuZn as a metal alloy is obtained from representative experimental data of the catalyst for the transformation of CO2 to methanol, the surface plane (111) selected from the unit cell detecting by the position of Zn and Cu exhibits interesting regions ("A","B"). From a fundamental point of view, the interaction allows us to study the participation of Zn and Cu followed by CO2 and H2 for different separation distances. The molecular interaction by the energy and optimization calculations obtained results that determine important aspects to explain bond length changes of the H H and O C O. Energy values identify potential areas for Zn or Cu where they exhibit attraction, repulsion, and the minimum, in molecules of H2 and CO2 . The interaction of the hydrogen molecule with the surface in both regions shows bond length changes with a dissociative effect that reaches 0.921 Å by the direct interaction of Zn and Cu. The CO2 interacting with Zn and Cu reaches a maximum elongation of 1,309 Å. The interaction with H2 followed by CO2 in the presence of the surface has physicochemical effects when increased to 3 hydrogen molecules showing the catalytic phenomenon. The calculations use a level of DFT theory with a GGA approximation and DNP base functions to describe the electronic and structural properties.