A theoretical investigation into the role of catalyst support and regioselectivity of molecular adsorption on a metal oxide surface: NO reduction on Cu/γ-alumina

The role of catalyst support and regioselectivity molecular adsorption on a metal oxide surface is investigated for the NO reduction Cu/{\gamma}-alumina heterogeneous catalyst. For solid surface, computational models {\gamma}-alumina are constructed based Step-by-Step Hydrogen Termination (SSHT) approach. Dangling bonds, which appear by cutting crystal structure model, terminated stepwise with H atoms until model has an appropriate energy gap. obtained SSHT exhibit realistic infrared (IR) ultraviolet-visible (UV/Vis) spectra. Vibronic coupling density (VCD), as reactivity index, employed to elucidate Cu that in place frontier orbital theory could not provide clear results. We discovered highly dispersed loaded Lewis-basic O atoms, known anchoring effect, located tetrahedral sites surface. raise catalyst, turn gives rise electron back-donation from NO. In addition, penetration VCD distribution into indicates excessive reaction energies dissipate after reduction. other words, plays heat bath. proceeds even oxidative atmosphere because Cu-NO bond strongly bounded compared Cu-O2 bond.