CO2 adsorption on hydroxylated In2O3(110)
Journal article, 2019

Catalytic synthesis of methanol from CO2 is one route to produce added-value chemicals from a greenhouse gas. Here, density functional theory calculations and ab initio thermodynamics are used to study CO2 adsorption on In2O3(110) in the presence of H2 and H2O. We find that the surface is heavily hydroxylated by either H2 or H2O and that hydroxylation promotes H2-induced vacancy formation. Moreover, CO2 adsorbs rather in a CO2- configuration on hydroxylated In2O3(110) than on oxygen vacancy sites. The results suggest that hydroxylation-induced oxidation-state changes of In-ions play a significant role in CO2 adsorption and activation during methanol synthesis.

Author

Alvaro Posada Borbon

Chalmers, Physics, Chemical Physics

Henrik Grönbeck

Chalmers, Physics, Chemical Physics

Physical Chemistry Chemical Physics

1463-9076 (ISSN) 1463-9084 (eISSN)

Vol. 21 39 21698-21708

Subject Categories

Inorganic Chemistry

Materials Chemistry

Other Chemistry Topics

DOI

10.1039/c9cp04097h

PubMed

31495842

More information

Latest update

11/11/2019