Análisis de la actividad catalítica de clústersbimetálicos cobre (cu) – platino (pt) en la descomposición del amoniaco (nh3): un estudio ab-initio

Abstract

The central problem was related to greenhouse gas emissions derived from the use of fossil fuels in daily life and transportation. To move towards a green economy based on ammonia as a renewable source of hydrogen and energy storage was sought the direct reduction of nitrogen to ammonia through catalysts, focusing on the Cu6Pt6 bimetallic cluster. The study focused on the decomposition of ammonia into nitrogen, analyzing the catalytic activity of the Cu-Pt cluster, adsorption sites and energy barrier. Understanding the adsorption mechanisms and the energy required, ab-initio calculations such as density functional theory were used to understand the structure and energy of atoms in the decomposition of ammonia. It sought to determine the activity in the Cu-Pt cluster with applications in energy and the environment, contributing to green ammonia and reducing fossil fuels. The research confirmed the relevant catalytic activity of the cluster, opening possibilities as an energy vector. The molecular structure of ammonia and nitrogen was delved into, identifying adsorption sites in the Cu6Pt6 cluster. Energy barrier calculations guided the design of effective catalysts. In summary, they supported the use of Cu Pt bimetallic clusters in ammonia production, promoting environmental sustainability and having positive impacts on the industry