Cluster quantum-chemical MINDO/3 study of HCOOH interactions with nonpolar (1010) surface of ZnO

✍ Scribed by N.U. Zhanpeisov; H. Nakatsuji; M. Hada; M. Yoshimoto

• Publisher: Elsevier Science
• Year: 1997
• Tongue: English
• Weight: 767 KB
• Volume: 118
• Category: Article
• ISSN: 1381-1169
• DOI: 10.1016/s1381-1169(96)00382-2

✦ Synopsis

A modified MIND0/3 method was applied to the study of formic acid interactions with a nonpolar (1070) surface of pure zinc oxide. Molecular adsorption of both cisand trans-HCOOH takes place on coordinatively unsaturated active sites including two-coordinated zinc cations, i.e., Zn;: centres. Regular (1010) surface of ZnO containing three-coordinated both acid and base centres are inactive at low or room temperatures; they are activated under relatively moderate temperature regions. Dissociative adsorption of HCOOH leads to the formation of a formate anion stabilized on an acid sites and of a proton connected to a basic site. For a formate anion fragment, a bridge or a bidentate structure is energetically more preferable compared to an unidentate structure. On the basis of the computational results, two channels of dissociative adsorption of HCOOH are discussed.