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Kinetic rates and linear free energy relationships for water dissociation on transition and noble metal dimers

Kinetic rates and linear free energy relationships for water dissociation on transition and noble metal dimers

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 and van Santen, Rutger A. (2009) Kinetic rates and linear free energy relationships for water dissociation on transition and noble metal dimers. The Journal of Physical Chemistry A, 113 (25). pp. 6971-6978. ISSN 1089-5639 (Print), 1520-5215 (Online) (doi:https://doi.org/10.1021/jp902139m)

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Abstract

A systematic study of the adsorption and dissociation of water on transition and noble metal dimers (Fe2, Ru2, Os2, Co2, Rh2, Ir2, Ni2, Pd2, Pt2, Cu2, Ag2, Au2) is presented. Spin-unrestricted density functional theory simulations indicate that the dissociation (lysis) of water on these clusters may be thermally driven even in the absence of other electrocatalytically and photocatalytically driven processes. Two reaction pathways are found with turnover frequencies for water dissociation given by the following series: Co2 > Ir2 > Fe2 > Rh2 > Ni2 > Pt2 > Ru2 > Os2 > Cu2 > Au2 > Pd2 > Ag2 at standard ambient temperature and pressure. Linear free energy relationships are presented that can predict the dissociation barrier of water on transition and noble metals as a function of free energy change for dissociation.

Item Type: Article
Uncontrolled Keywords: water dissociation, transition metals, metal dimers, DFT
Subjects: Q Science > QD Chemistry
Faculty / Department / Research Group: Faculty of Engineering & Science
Faculty of Engineering & Science > Department of Pharmaceutical, Chemical & Environmental Sciences
Last Modified: 06 Oct 2018 20:09
Selected for GREAT 2016: None
Selected for GREAT 2017: None
Selected for GREAT 2018: None
Selected for GREAT 2019: None
URI: http://gala.gre.ac.uk/id/eprint/21465

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