| 活化CO活性中心的abinitio研究 |
| |
| 引用本文： | 方志刚,刘丽.活化CO活性中心的abinitio研究[J].辽宁大学学报(自然科学版),1997,24(4):5-8. |
| |
| 作者姓名： | 方志刚 刘丽 |
| |
| 作者单位： | 鞍山钢铁学院应用化学系分析测试中心，辽宁大学化学系 |
| |
| 摘 要： | 用ａｂｉｎｉｔｉｏ计算Ｃｕ＾ｍｎ－ＣＯ（ｎ＝１，２；ｍ＝０，＋１）考虑了ＣＯ与Ｃｕ＾ｍ２（ｍ＝０，＋１）结合的端位和桥位两种构型，根据计算的结果得到Ｃｕ＾ｍ２（ｍ＝０，＋１）桥位吸附有利于ＣＯ的活化，是活性中心。
|
| 关 键 词： | 一氧化碳 活性中心 活化 甲醇 铜催化剂 |
Ab Initio Study of Active Center for Activating CO |
| |
| Fang Zhigang,Wang Juan.Ab Initio Study of Active Center for Activating CO[J].Journal of Liaoning University(Natural Sciences Edition),1997,24(4):5-8. |
| |
| Authors: | Fang Zhigang Wang Juan |
| |
| Institution: | Fang Zhigang Wang Juan Department of Applied Chemistry Center for Analysis and Testing Anshen Iron and Stel Institute Anshan 114002 Liu Li Department of Chemistry,Liaoning University Shenyan 110036 |
| |
| Abstract: | Ab initio calculations were performed for the study of association complexes Cu m n CO(n=1,2;m=0,+1).Two geometrcal configuvations for Cu m 2(m=0,+1) were considered: one with the ligand bonded to a single copper atom(A), and the other with the ligand bonded to both atoms(B). The calculation results were discussed, and the conclusion was attained that Cu m 2(m=0,+1) of the bridge site adsorption CO was advantageous to activate CO and was active. |
| |
| Keywords: | MP2 MP4 Binding energy Population Vibrational frequency |
| 本文献已被 CNKI 维普 等数据库收录！ |
