Influence of ionic liquids on the electronic environment of atomically dispersed Ir on (MgO)(100)

Akgul D., Kurtoglu-oztulum S. F., Zhao Y., FINDIK V., Monari A., Uzun A., ...Daha Fazla

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, cilt.24, sa.18, ss.11305-11314, 2022 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 24 Sayı: 18
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1039/d2cp00043a
  • Dergi Adı: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, EMBASE, INSPEC, MEDLINE
  • Sayfa Sayıları: ss.11305-11314
  • Marmara Üniversitesi Adresli: Evet

Özet

Recently, ionic liquids (ILs) have been used as ligands for single-site Ir(CO)(2) complexes bound to metal-oxide supports because of their electron-donor/acceptor capacities. The combined effects of supports and ILs as ligands may pave the way to the tuning of the surrounding electronic properties to increase electron-donor/acceptor efficiency in metal-oxide supported Ir(CO)(2) complexes. Herein, we have used Density Functional Theory to model Ir(CO)(2) complexes bound to MgO supports with and without the presence of an IL to explain the role of ILs in modifying the electronic structure of the supported complex. Comparison of the nu(CO) band stretching frequencies with experimental results has led to the rationalization of the factors driving the interactions between the IL, the support, and the catalyst as well as the justification of the methodology for further studies.