Method for calculating adsorption performance of water molecules on rare earth element doped iron surface

The invention discloses a method for calculating the adsorption performance of water molecules on a rare earth element doped iron surface, which comprises the following steps: firstly, building a reasonable surface model through software modeling, doping rare earth elements into the surface model, then adsorbing water molecules on the doped surface model, and calculating the adsorption energy through a first principle calculation method, determining the optimal adsorption site of the water molecules, and calculating the adsorption energy of the water molecules along with the temperature rise and the change of the adsorption site by using molecular dynamics. And finally, calculating and analyzing the transfer of electrons after water molecule adsorption and the change of the surface bonding condition through the electronic performance. According to the method, the adsorption condition of water molecules on the rare earth element doped iron surface is researched from the angle of calculation, a data basis is pr