Identification of possible Lewis acid sites on the β-AlF3(100) surface: an ab initio total energy study

摘要: Strong Lewis acid catalysts are widely used in a variety of industrial processes including Cl/F exchange reactions. Aluminium fluorides (AlF3) have great potential for use such Despite the importance surface catalytic process little is known about detailed atomic scale structure AlF3 surfaces. In current study we employ state art total energy calculations based on hybrid-exchange density functional theory to predict composition and (100) β-AlF3 first time. We examine six possible terminations β-AlF3 (100) demonstrate that there two relatively low result formation under co-ordinated Al3+ ions at surface. Such expected be strong sites. This ab initio determination sites β-AlF3.