Periodic Density Functional Theory Study of Methane Activation over La2O3: Activity of O2-, O-, O22-, Oxygen Point Defect, and Sr2+-Doped Surface Sites

摘要: Results of gradient-corrected periodic density functional theory calculations are reported for hydrogen abstraction from methane at , point defect, and Sr2+-doped surface sites on La2O3(001). The results show that the anionic species is most active oxygen site. overall reaction energy to activate an site form a hydroxyl group gas-phase •CH3 radical 8.2 kcal/mol, with activation barrier 10.1 kcal/mol. binding −102 An similar activity can be generated by doping strontium into oxide direct Sr2+/La3+ exchange surface. O--like nature reflected in calculated −109.7 Calculations indicate peroxide ( ) adsorption O2 vacancies, as well dissociative across closed-shell appa...