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

Zhou，Chuan1,2; Hu，P.1,3; Wang，Haifeng1

2021

10.1021/acs.jpcc.1c06890

Journal of Physical Chemistry C   影响因子和分区

1932-7447

1932-7455

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.

EI ; SCI

英语

其他

National Key R&D Program of China[2018YFA0208602] ; NSFC[21873028,91945302] ; Shanghai ShuGuang project[17SG30]

Chemistry ; Science & Technology - Other Topics ; Materials Science

Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:000713421900022

AMER CHEMICAL SOC

20214211041307

Catalysts ; Chemical bonds ; Microcontrollers ; Oxide minerals ; Titanium dioxide ; Transition metal oxides ; Transition metals

Minerals:482.2 ; Metallurgy and Metallography:531 ; Electronic Components and Tubes:714 ; Physical Chemistry:801.4 ; Chemical Operations:802.3 ; Chemical Agents and Basic Industrial Chemicals:803 ; Chemical Products Generally:804 ; Inorganic Compounds:804.2

2-s2.0-85117227617

Scopus

1.Key Laboratory for Advanced Materials,Research Institute of Industrial Catalysis,Centre for Computational Chemistry,School of Chemistry and Molecular Engineering,East China University of Science and Technology,Shanghai,200237,China
2.Department of Materials Science and Engineering,Southern University of Science and Technology,Shenzhen,518055,China
3.School of Chemistry and Chemical Engineering,Queen's University of Belfast,Belfast,BT9 5AG,United Kingdom

Zhou，Chuan,Hu，P.,Wang，Haifeng. Resolving the Two-Track Scaling Trend for Adsorbates on Rutile-Type Metal Oxides: New Descriptors for Adsorption Energies[J]. Journal of Physical Chemistry C,2021,125(42):23162-23168.

Zhou，Chuan,Hu，P.,&Wang，Haifeng.(2021).Resolving the Two-Track Scaling Trend for Adsorbates on Rutile-Type Metal Oxides: New Descriptors for Adsorption Energies.Journal of Physical Chemistry C,125(42),23162-23168.

Zhou，Chuan,et al."Resolving the Two-Track Scaling Trend for Adsorbates on Rutile-Type Metal Oxides: New Descriptors for Adsorption Energies".Journal of Physical Chemistry C 125.42(2021):23162-23168.