Adsorption of ammonia and hydrazine on a metal oxide layer

Abstract Metal oxides, and specifically magnetite, are complex systems when embedded in molecular dynamic model systems. This allows to consider a number of phenomena such as adsorption of molecules on the surface. The initial coordinates of Fe 3 O 4 in the {111} plane were generated with CrystalMaker. Ten molecules each of ammonia and hydrazine are placed near the surface of the metal oxide. Water molecules are added to the constructed systems so that overlapping of atoms was avoided. Atomistic molecular dynamics simulations are performed with Clay force field with an imposed charge modification for the iron atoms. The NPT ensemble is used at a temperature of 298 K and a pressure of 1 bar and TIP3P water model, with a trajectory duration of 100 ns. The interaction of ammonia and hydrazine is considered and their initial molecular motion is shown. Root mean square deviation (RMSD) and radial distribution functions (RDF) of both molecules were calculated. Adsorption of some of the ammonia and hydrazine molecules is reported.