催化学报
催化學報
최화학보
CHINESE JOURNAL OF CATALYSIS
2010年
1期
49-55
,共7页
陈展虹%丁开宁%徐香兰%李俊篯
陳展虹%丁開寧%徐香蘭%李俊篯
진전홍%정개저%서향란%리준전
2-氯噻吩%铑%密度泛函理论%吸附%平板模型
2-氯噻吩%銠%密度汎函理論%吸附%平闆模型
2-록새분%로%밀도범함이론%흡부%평판모형
2-chiorothiophene%rhodium%density functional theory%adsorption%slab model
采用密度泛函理论探讨了2-氯噻吩分子在ah(111)表面上吸附行为.结果表明,平行的hol位及bridge位上的吸附最稳定.吸附后,2-氯噻吩键长发生明显变化,分子平面被扭曲,分子中C-H(Cl,S)相对于金属表面倾斜上翘.垂直吸附模式不如平行吸附模式稳定,但吸附后噻吩环未发生变形.hol及bridge吸附模式下2-氯噻吩的芳香性已遭破坏,噻吩环上的碳原子呈现准sp~3杂化.在平行的hol位吸附后,2-氯噻吩环累计得到0.77个电子,而Rh(111)表面累计失去1.19个电子.
採用密度汎函理論探討瞭2-氯噻吩分子在ah(111)錶麵上吸附行為.結果錶明,平行的hol位及bridge位上的吸附最穩定.吸附後,2-氯噻吩鍵長髮生明顯變化,分子平麵被扭麯,分子中C-H(Cl,S)相對于金屬錶麵傾斜上翹.垂直吸附模式不如平行吸附模式穩定,但吸附後噻吩環未髮生變形.hol及bridge吸附模式下2-氯噻吩的芳香性已遭破壞,噻吩環上的碳原子呈現準sp~3雜化.在平行的hol位吸附後,2-氯噻吩環纍計得到0.77箇電子,而Rh(111)錶麵纍計失去1.19箇電子.
채용밀도범함이론탐토료2-록새분분자재ah(111)표면상흡부행위.결과표명,평행적hol위급bridge위상적흡부최은정.흡부후,2-록새분건장발생명현변화,분자평면피뉴곡,분자중C-H(Cl,S)상대우금속표면경사상교.수직흡부모식불여평행흡부모식은정,단흡부후새분배미발생변형.hol급bridge흡부모식하2-록새분적방향성이조파배,새분배상적탄원자정현준sp~3잡화.재평행적hol위흡부후,2-록새분배루계득도0.77개전자,이Rh(111)표면루계실거1.19개전자.
2-Chlorothiophene adsorbed on Rh(111) surface was investigated by the density functional theory. The results showed that 2-chlorothiopbene was adsorbed preferably at the hol and bridge sites with the adsorbate molecular plane parallel to the Rh(111) surface. After adsorption, the molecular plane of the adsothate was distorted along with the corresponding changes of bond lengths. The C-H(Cl, S) bonds tilted away from the surface. The upright adsorption was less stable than the parallel adsorption; however, the 2-thiophene ring re-mained flat. After the 2-chlorothiophene molecule was adsorbed on the surface at the hol and bridge sites, its aromaticity was damaged and the C atoms were a characteristic of sp3 hybrid. The 2-chlorothiophene molecule altogether obtained 0.77 electrons after the adsorption, while the metal surface altogether lost 1.19 electrons.
