Work functions of cathode surfaces with adsorbed atoms based on ab initio calculations

Abstract

In this work, we investigate the work functions of cathode surfaces with adsorbed atoms by using ab initio calculations. We used the standard slab geometry to model the surface systems. For the substrates, we use tungsten (W) and add atomic layers to do convergence test. It is concluded that the ab initio calculation shows that the work function of the tungsten substrate is estimated to be 4.59 eV and 4.35 eV for the local density approximation (LDA) and generalized gradient approximation (GGA), respectively.