Hydrogen Adsorption on Pd–In Intermetallic Surfaces
Journal article, 2023

It has recently been shown that CO 2 hydrogenation to methanol over PdIn and In 2O 3 depends critically on the adsorption energy of hydrogen. Here we use density functional theory calculations to investigate hydrogen adsorption over Pd–In intermetallic compound surfaces with different Pd:In ratios. The electronic structure and properties of hydrogen adsorption are investigated for a range of surface facets and compared to the corresponding results for the pure parent metals and Cu. Increased In content is found to shift the Pd(d) density of states away from the Fermi level, making the intermetallic Pd–In compounds to appear “Cu-like”. We find a linear correlation between the hydrogen binding energy and the d-band center of surface Pd atoms. Understanding of how the hydrogen adsorption energy depends on composition and structure provides a possibility to enhance the performance of CO 2 hydrogenation catalysts to methanol.

Hydrogen activation


Density functional theory

Methanol synthesis


Minttu Maria Kauppinen

Chalmers, Physics, Chemical Physics

Henrik Grönbeck

Chalmers, Physics, Chemical Physics

Topics in Catalysis

1022-5528 (ISSN) 1572-9028 (eISSN)

Vol. 66 17-18 1457-1464

Adaptive multiscale modeling in heterogeneous catalysis

Swedish Research Council (VR) (2020-05191), 2021-01-01 -- 2024-12-31.

Atomistic Design of Catalysts

Knut and Alice Wallenberg Foundation (KAW2015.0058), 2016-01-07 -- 2021-06-30.

Subject Categories

Inorganic Chemistry

Theoretical Chemistry

Condensed Matter Physics



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