DFT Study on Electronic Interactions of Pt, Pd and Au Atoms with γ-Al2O3

• Main Authors: Han WEI, Wenbo DONG, Jianhua CHEN, Yuqiong LI, Cuihua ZHAO
• Format: Article
• Language: English
• Published: Kaunas University of Technology 2018-08-01
• Series: Medžiagotyra
• Subjects: γ-alumina; noble metal layer; electronic interactions
• Online Access: http://matsc.ktu.lt/index.php/MatSc/article/view/17855
• ISSN: 1392-1320; 2029-7289

<span style="font-family: &quot;Times New Roman&quot;,&quot;serif&quot;; font-size: 10.5pt; mso-fareast-font-family: 宋体; mso-fareast-theme-font: minor-fareast; mso-font-kerning: 1.0pt; mso-ansi-language: EN-GB; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA;" lang="EN-GB"><span style="mso-spacerun: yes;"> </span>The metal-support electronic interaction of dispersed Pt, Pd and Au layers on γ-Al₂O₃is studied by density functional theory (DFT) calculations. The results indicate that electrons transfer significantly between the contacting layers of Au, Pt or Pd and the γ-Al₂O₃. Fukui function calculation results exhibit the electrophilicity of Al and O atoms on the Pt-supported surface is the greatest, while their nucleophilicity is the weakest. DOS calculation results demonstrate that the metal d orbital and O 2p orbital participate in the interactions, and the interaction between Pt 5d orbital and O 2p orbital is the strongest.<p>DOI: <a href="http://dx.doi.org/10.5755/j01.ms.24.3.17855">http://dx.doi.org/10.5755/j01.ms.24.3.17855</a></p></span>