Ammonia adsorption on Fe nanoparticles, a density functional study

OTERO, GUADALUPE SOL; MIOTTO, RONEY; BRANDA, MARÍA MARTA; BELELLI PATRICIA GABRIELA

Sao Paulo

Workshop; 2nd Nanosciences and Advanced Material Workshop; 2013

Metallic nanoparticles are increasingly used in almost all the fields of science and technology, and the energetic and environmental industries are especially interested in hydrogen production from ammonia. The adsorption energy and geometrical properties of Fe16, Fe22, Fe80, Fe113, and Fe190 nanoparticles have been evaluated with a periodic density functional theory (DFT) using the Vienna Ab-Initio Simulation Package (VASP).The adsorption process of ammonia on Fe nanoparticles has been studied on nanoparticles of different size, especially on the transition from cluster to nanoparticle. The most active site keeps always on top even when the size of the nanoparticle changes from cluster to nanoparticle. The bridge and hollow sites are not stables to ammonia desorption. The adsorption energy grows with the size of the nanoparticle.