Competing adsorption mechanisms of pyridine on Cu, Ag, Au, and Pt(110) surfaces

Malone, Walter; von der Heyde, Johnathan; Kara, Abdelkader

doi:10.1063/1.5054788

Competing adsorption mechanisms of pyridine on Cu, Ag, Au, and Pt(110) surfaces

Journal Article · Mon Dec 03 23:00:00 EST 2018 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5054788· OSTI ID:1543890

Malone, Walter ^[1]; von der Heyde, Johnathan ^[1]; ^[1]

Univ. of Central Florida, Orlando, FL (United States). Physics Dept.

We explore the adsorption of pyridine on Cu, Ag, Au, and Pt(110) surfaces using density functional theory. To account for the van der Waals interaction, we use the optB86b-vdW, optB88-vdW, optPBE-vdW, revPBE-vdW, and rPW86-vdW2 functionals. For comparison, we also run calculations using the generalized gradient approximation-PBE (Perdew–Burke–Ernzerhof) functional. We find the most stable adsorption site to depend on both metal and functional, with two energetically favorable adsorption sites, namely, a vertically oriented site and a flat pyridine site. We calculate that every functional predicts pyridine to lie in the vertical configuration on the coinage metals at a low coverage. On Pt(110), by contrast, we calculate all the functionals—except rPW86-vdW2—to predict pyridine to lie flat at a low coverage. By analyzing these differences for these adsorption configurations, along with various geometric and electronic properties of the adsorbate/substrate system, we access in detail the performance of the 6 functionals we use. We also characterize the nature of the bonding of pyridine on the coinage metals from weak to strong physisorption, depending on the functional used. On Pt(110), we characterize the nature of the bonding of pyridine as ranging from strong physisorption to strong chemisorption depending again on the functional used, illustrating both the importance of the van der Waals interaction to this system and that this system can make a stringent test for computational methods.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of Central Florida, Orlando, FL (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0007045

OSTI ID:: 1543890

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 21 Vol. 149; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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