Characteristics of the Frustrated Lewis Pairs (FLPs) on the Surface of Albite and the Corresponding Mechanism of H2 Activation

Abstract

Abstract The characteristics of frustrated Lewis pairs (FLPs) on albite surfaces were analyzed with density functional theory, and the reaction mechanism for H2 activation by the FLPs was studied. The results show that albite is an ideal substrate material with FLPs, and its (001) and (010) surfaces have the typical characteristics of FLPs. In the case of H2 activation, the interaction between the HOMO of H2 and the SOMO of the Lewis base and the electron acceptance characteristics of the Lewis acid are the key factors. In fact, the activation energy of H2 is the required activation energy from the ground state to the excited state, and once the excited state is produced, the dissociative adsorption of H2 will occur directly. This study provides a new ideas and a reference for research on the construction of novel solid FLPs catalysts using ultramicro channel materials.

Keywords

• Albite
• Frustrated Lewis pairs
• Hydrogen
• Density functional theory
• Frontier orbital theory