부산대학교 도서관

Based On A Kinetic Analysis, It Was Clarified That Formate Synthesis From CO 2 Hydrogenation, The First Elementary Reaction In The Methanol Synthesis, Takes Place Through Eley-Rideal (ER) Type Mechanism, In Which CO 2 Colliding With The Catalyst Surface Directly Interacts With CO 2. To this end, we elucidated the desorbed CO 2 dynamics as a product of formate decomposition, which is its reverse The ab initio molecular dynamics (AIMD) analysis shows that the desorbed CO 2Approximately Twice Larger Has Bending Vibrational Energy Than Its Translational, Rotational, And Stretching Vibrational Energies . Therefore, We Predict That The Formate Synthesis Can Be Enhanced If The Bending Vibrational Mode Of CO 2 Is Selectively Excited To React With Surface Hydrogen.