Resolving the Two-Track Scaling Trend for Adsorbates on Rutile-Type Metal Oxides: New Descriptors for Adsorption Energies

Chuan Zhou, P. Hu, Haifeng Wang

Research output: Contribution to journalArticlepeer-review

Abstract

Identifying the trends in the adsorption energy (AE) of a given intermediate is of fundamental importance theoretically and also vital for rational catalyst design but is far less known on important transition metal oxide (TMO) catalysts. Herein, we report adsorption trends of a wide range of adsorbates on a variety of rutile-type TMO surfaces. We show that all the adsorbates on surface metallic sites (Mcus) can be surprisingly classified into two cross-uncorrelated groups, which scale well with either oxygen AE (EO@M) or hydrogen AE (EH@M). Two new descriptors, that is, the dz2 electrons and valence electrons of the Mcus site, are identified for EO@M and EH@M with R2 = 0.95 and 0.91, respectively. Their different bonding natures are demonstrated to be the chemistry origin of these two adsorption classes. In contrast, AEs of all the adsorbates on the lattice Obri sites can simply correlate with EO@M. These results may have far-reaching implications in TMO catalysis.
Original languageEnglish
Pages (from-to)23162-23168
Number of pages7
JournalThe Journal of Physical Chemistry C
Volume125
Issue number42
Early online date04 Oct 2021
DOIs
Publication statusPublished - 28 Oct 2021

Keywords

  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry
  • General Energy
  • Electronic, Optical and Magnetic Materials

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