Theoretical study on the influence of a secondary metal on the Cu(110) surface in the presence of H2O for methanol decomposition

摘要: Density functional theory calculations with the continuum solvation slab model are performed to investigate effect of metal dopants on Cu(110) surface in presence H2O for methanol decomposition. The sequential dehydrogenation (CH3OH → CH3O CH2O CHO CO) is studied present work. results show that introduction different metals (Pt, Pd, Ni, Mn) H2O/Cu(110) notably influence adsorption configurations and energies all adsorbates, remarkably affect reaction activation elementary steps. Pt, Pd Ni doped surfaces able promote hydrogen production from decomposition, but Mn unfavorable reaction. activity decomposition decreases as follows: Pd–H2O/Cu(110) > Pt–H2O/Cu(110) Ni–H2O/Cu(110) Mn–H2O/Cu(110). Finally, Bronsted–Evans–Polanyi plot main dissociation steps un-doped identified, a linear relationship between transition state obtained.