Adsorption of aspartic acid on Ni{100}: A combined experimental and theoretical study

DOI: 10.1021/acs.langmuir.0c01175

Authors: Wilson Quevedo (Diamond Light Source) , Jorge Ontaneda (Universidad Técnica Particular de Loja) , Alexander Large (University of Reading) , Jake M. Seymour (University of Reading) , Roger A. Bennett (University of Reading) , Ricardo Grau-crespo (University of Reading) , Georg Held (Diamond Light Source)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Langmuir

State: Published (Approved)
Published: July 2020

Abstract: Understanding the interaction of amino acids with metal surfaces is essential for the rational design of chiral modifiers able to confer enantioselectivity to metal catalysts. We present here an investigation of the adsorption of aspartic acid (Asp) on the Ni{100} surface, using a combination of synchrotron X-Ray Photoelectron Spectroscopy (XPS) and Near-Edge X-ray Absorption Fine Structure (NEXAFS), and Density Functional Theory (DFT) simulations. Based on the combined analysis of the experimental and simulated data, we can identify the dominant mode of adsorption as a pentadentate configuration with three O atoms at the bridge sites of the surfaces, and the remaining oxygen atom and the amino nitrogen are located on atop sites. From temperature-programmed XPS measurements it was found that Asp starts decomposing above 400 K, which is significantly higher than typical decomposition temperatures of smaller organic molecules on Ni surfaces. Our results offer valuable insights for understanding the role of Asp as a chiral modifier of nickel catalyst surfaces for enantioselective hydrogenation reactions.

Subject Areas: Chemistry

Facility: Elettra

Documents:
acs.langmuir.0c01175.pdf