Theoretical Investigation of Transition Metal Catalytic Activityn Gas Phase--Theoretical Investigati

• 作 者: Wenxue WANG Yongcheng WANG
• 机 构: College of Chemistry and Chemical Engineering,Northwest Normal University,Lanzhou 730070,China
• 出 处: 第十八届中国科协年会
• 发表日期: 2016年3期
• 关键词: two-state reactivity(TSR) Carbon dioxide hydrogenation minimum energy crossing p

　　For transition metal or transition metal oxides,the existence of empty or half full of d orbitals in the chemical reaction can interact with the frontier orbital of substrate molecule and formed intermediate formation,(e.g.,electronic granted- accepted)[1].