Issue 21, 2019

Adsorption site, orientation and alignment of NO adsorbed on Au(100) using 3D-velocity map imaging, X-ray photoelectron spectroscopy and density functional theory

Abstract

Nitric oxide adsorption on a Au(100) single crystal has been investigated to identify the type of adsorption, the adsorption site, and the orientation and alignment of the adsorbed NO relative to the surface. This was done using a combination of 3D-surface velocity map imaging, near-ambient pressure X-ray photoelectron spectroscopy, and density functional theory. NO was observed to be molecularly adsorbed on gold at ∼200 K. Very narrow angular distributions and cold rotational distributions of photodesorbed NO indicate that NO adsorbs on high-symmetry sites on the Au crystal, with the N–O bond axis close to the surface normal. Our density functional theory calculations show that NO preferentially adsorbs on the symmetric bridge (2f) site, which ensures efficient overlap of the NO π* orbital with the orbitals on the two neighbouring Au atoms, and with the N–O bond axis aligned along the surface normal, in agreement with our conclusions from the rotational state distributions. The combination of XPS, which reveals the orientation of NO on gold, with 3D-surface velocity map imaging and density functional theory thus allowed us to determine the adsorption site, orientation and alignment of nitric oxide adsorbed on Au(100).

Graphical abstract: Adsorption site, orientation and alignment of NO adsorbed on Au(100) using 3D-velocity map imaging, X-ray photoelectron spectroscopy and density functional theory

Article information

Article type
Paper
Submitted
08 Apr 2019
Accepted
06 May 2019
First published
07 May 2019
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2019,21, 10939-10946

Adsorption site, orientation and alignment of NO adsorbed on Au(100) using 3D-velocity map imaging, X-ray photoelectron spectroscopy and density functional theory

S. Abujarada, A. S. Walton, A. G. Thomas, U. K. Chohan and S. P. K. Koehler, Phys. Chem. Chem. Phys., 2019, 21, 10939 DOI: 10.1039/C9CP01963D

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