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Adsorption of methanol on TiO2 was studied extensively theoretically and experimentally because of its potential application in photo-catalysis, due to not only its own ability to produce hydrogen but also the promotion of hydrogen production from water.However, the structures at wide range of the coverage from submonolayer to saturate adsorption as well as its stability at different temperatures and pressures remain in debate.In this talk, we present a detailed ab initio thermodynamics and kinetic Monte Carlo (KMC) study on methanol adsorption and desorption on TiO2(110) surface.