Deciphering the Hydrophilic Behavior and Vibrational Characteristics of θ-Al2O3 (010) Surface

Abstract

One of the long-term goals of catalysis is to clarify and understand structure-function relationships. In this work, hydrophilicity of θ-Al2O3 surface is simulated. The results show sustained H2O/OH adsorption at unsaturated Al sites on the thermodynamically stable θ-Al2O3(010) surface. Furthermore, multilayer water-covered (010) surface was simulated using ab initio molecular dynamics simulations for modeling surface hydroxylation, which possess highly stable –OH groups and also shows a dynamic proton transfer process. Finally, the infrared vibrational characteristics of the hydroxylated θ-Al2O3 surface were analyzed by using atomic velocity autocorrelation functions and vibration density of states to determine the structure of (010) surface, which provides valuable guidance for understanding the hydroxylated θ-Al2O3 catalysts.