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用ａｂｉｎｉｔｉｏ计算Ｃｕｍｎ－ＣＯ（ｎ＝１，２；ｍ＝０，＋１）考虑了ＣＯ与Ｃｕｍ２（ｍ＝０，＋１）结合的端位和桥位两种构型，根据计算的结果得到Ｃｕｍ２（ｍ＝０，＋１）桥位吸附有利于ＣＯ的活化，是活性中心．
Cumn-CO (n = 1, 2; m = 0, +1) is calculated using abinitio. Considering the combination of CO and Cum2 (m = 0, +1) m = 0, +1) adsorption at the bridge site is conducive to the activation of CO, which is the active center.