Revisiting γ-alumina surface models through the topotactic transformation of boehmite surfaces

• Published in: Journal of catalysis Vol. 405; pp. 140 - 151
• Main Authors: Pigeon, Thomas, Chizallet, Céline, Raybaud, Pascal
• Format: Journal Article
• Language: English
• Published: Elsevier Inc 01.01.2022; Elsevier
• Subjects: aluminum oxide; Boehmite; case studies; Catalysis; catalytic activity; Chemical Sciences; Density functional theory; Environmental Sciences; Gamma-alumina; heat treatment; Hydroxyls; Lewis acids; Surfaces; thermodynamics; Topotactic transformation; Surfaces; Hydroxyls; Gamma-alumina; Density functional theory; Boehmite; Topotactic transformation; boehmite; gamma-alumina; topotactic transformation; surfaces; density functional theory; hydroxyls

[Display omitted] •Impact of the topotactic transformation applied to surface models.•16 γ-alumina surface models are identified by DFT calculations.•(110) basal and (110) lateral surfaces exhibit distinct Brønsted and Lewis sites.•Quantitative comparison of surface energies as a function of T and P...