Interfacial stability, electronic property, and surface reactivity of α-MoO3/γ-Al2O3 composites: DFT and DFT + U calculations

Mott–Schottky contact synergistically boosts the electroreduction of nitrate to ammonia under low-nitrate concentration

“…S35, ESI †). 50 It is well recognized that adsorption of intermediates is closely related to the d-band center. 51,52 To analyse this aspect, the d-band center of the three samples was calculated (Fig.…”

A thermodynamic model of the surface hydroxylation of γ-Al2O3

“…Earlier studies have shown that (110) and (100) surfaces are the major exposed crystal faces in the catalytic reactions. 30,31 In this work, the two crystalline surfaces were chosen to prepare for two slab models by adding a 15 Å high vacuum space to explore the properties of hydroxyl groups (Fig. 2).…”