Investigador: Juan Santana, PhD
Departamento: Matemática-Física
Descripción: We are proposing a two-year project to perform computational studies of Metal-Organic Frameworks (MOFs) with heterobimetallic centers to design high-performance bifunctional catalysts for oxygen reduction and evaluation reactions (ORR and OER). We will explore MOF based on CO-M (Cu and Fe) heterobiometallic centers and 1,2,4,5 benzene tetra amine (BTA) and benzene-1,3,5-tricarboxylic acid (BTC) organic linkers. The project aims to: i) gain a better understanding of a structural and electronic properties of BTC-Co-O-Cu-BTA and their relation to its electrocatalytic activity; ii) improve the electronic conductivity and electrocatalytic activity of We are proposing a two-year project to perform computational studies of Metal-Organic Frameworks (MOFs) BTCCo-O-Cu-BTA, by heterostructuring and structural distortions.