Theoretical Investigations of Interaction Between Boron Group Elements and Noble Gases with Charged Reactants in CO2 Photoreduction with H2O System

Abstract

The interaction between boron group elements and noble gases with charged reactants has been investigated theoretically in the synthesis of methanol by photoreduction of CO₂ with H₂O. The different effects of boron group elements and noble gases have been calculated at MP2 level. Noble gas atoms interacted with H₂O⁺ and the third main-group elements interacted with CO₂^•−. Our results revealed that boron group elements might maintain the structure of CO₂^•− like CO₃^2–, which is convenient for appropriate radicals reacting with CO₂^•− to form the aim product or its precursor, therefore the electron-defect atom is advantageous to the reaction herein. It is interesting that the rare gas elements tend to inert H₂O⁺ to the structure of H₂O. The excited state parameters showed that Ga, Kr and Xe are beneficial to the photoreduction of CO₂ with H₂O.