Transition Metal Atoms Pathways on Rutile TiO2 (110) Surface: Distribution of Ti3+ States and Evidence of Enhanced Peripheral Charge Accumulation

摘要: Charge transfer between metal nanoparticles and the supported TiO2 surface is primarily important for catalytic applications as it greatly affects activity thermal stability of deposited on surface. Herein, a systematic spin-polarized density functional calculation performed to evaluate adsorption, diffusion, charge state several transition monomers both stoichiometric reduced rutile (110) The role oxygen vacancy (Ov) with its accompanying excess electrons in influencing activation examined. For pristine surface, our hybrid shows that only small portion (around 5%) occupy topmost which are mainly delocalized at second nearest third fivefold coordinated Ti (Ti5c) atoms. amounts populating Ti5c atoms can be transferred strongly electronegative adsorbates like Au Pt thus enabling moderate whereas no stable adsorption site found other less TM adatoms(Ag, Cu, Fe, Co, Ni Pd) all adatoms This finding clarify origin experimental observation O2 CO molecules sites connection transfer. In addition, spatial redistribution around Ov upon thoroughly Our an accumulation explains critical perimeter interface promoting reactants observed experiments.