Theoretical study of elementary reactions with participation of molecular hydrogen and light alkanes

Abstract

Review of results of quantum-chemical calculations of potential energy surfaces performed for several families of elementary reactions: 1) successive dehydrogenation of complex alanates of alkali and alkali-earth metals; 2) dissociative adsorption of hydrogen, methane and ethane molecules onto doped aluminum clusters Al@XAl11 with dopants X = B, C, Si, Ge, Li, and Ti; 3) conversion of mеthane into methanol in the presence of oxoferrylporphyrine complexes of (Fe=O)(P)(NН2) type.

Keywords

• potential energy surface
• elementary reactions
• hydrogenation
• methane oxidation
• complex alanates
• doped aluminum clusters
• oxoferrylporphyrin