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

Quevedo, W., Ontaneda, J., Large, A., Seymour, J. M., Bennett, R. A., Grau-Crespo, R. and Held, G. (2020) Adsorption of aspartic acid on Ni{100}: a combined experimental and theoretical study. Langmuir, 36 (32). pp. 9399-9411. ISSN 0743-7463

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To link to this item DOI: 10.1021/acs.langmuir.0c01175

Abstract/Summary

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.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:91986
Uncontrolled Keywords:aspartic acid, Ni(100), XPS, DFT, enantiomeric catalysis
Publisher:American Chemical Society

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