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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 16(21), p. 8434-8444, 2019

DOI: 10.1039/c9cp00752k

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The influence of hydroxy groups on the adsorption of three-carbon alcohols on Ni(111), Pd(111) and Pt(111) surfaces: a density functional theory study within the D3 dispersion correction

Journal article published in 2019 by Paulo C. D. Mendes ORCID, Rafael Costa-Amaral ORCID, Janaina F. Gomes ORCID, Juarez L. F. Da Silva ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Alcohol reactivity is strongly affected by the OH groups. Here, we report the effect of the number and positions of OH groups on the adsorption of C3molecules on close-packed transition metal surfaces through anab initiomethod.