Coverage dependent CO adsorption manners on seven MoP surfaces with DFT based thermodynamics method

Abstract CO interaction with MoP catalyst plays an important role in understanding the reaction mechanisms of syngas conversion into hydrocarbons and alcohols, which are promising feedstocks in industry. Herein, systematic ab initio computations were performed to identify the CO adsorption configurations and stable concentrations on different MoP surfaces at different conditions. Our investigations demonstrated that CO molecular adsorption is favored on MoP catalyst, and the saturation coverage ranges from 4/9 to 2 monolayers (ML) on different surfaces. With the atomistic thermodynamics method, the equilibrium phase diagrams were built to show the relationship of stable CO concentration with temperature and CO partial pressure on each surface. These results provide essential references for further converage dependent reaction mechanism studies.