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Lifetimes of Excess Protons in Water Using a Dissociative Water Potential
The Journal of Physical Chemistry B, 2013Molecular dynamics simulations using a dissociative water potential were applied to study transport of excess protons in water and determine the applicability of this potential to describe such behavior. While originally developed for gas-phase molecules and bulk liquid water, the potential is transferrable to nanoconfinement and interface scenarios ...
Glenn K, Lockwood, Stephen H, Garofalini
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Water Dissociation on Ru(001): An Activated Process
Physical Review Letters, 2004It is shown using x-ray photoelectron spectroscopy that water is adsorbed either nondissociatively or partially dissociatively on Ru(001) under ultrahigh vacuum conditions. We found an activated dissociation process with a barrier slightly larger than that of desorption.
K, Andersson +4 more
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Structure-Dependent Dissociation of Water on Cobalt Oxide
The Journal of Physical Chemistry Letters, 2018Understanding the correlation between structure and reactivity of oxide surfaces is vital for the rational design of catalytic materials. In this work, we demonstrate the exceptional degree of structure sensitivity of the water dissociation reaction for one of the most important materials in catalysis and electrocatalysis.
Matthias Schwarz +11 more
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Dissociative model of water clusters
The Journal of Chemical Physics, 1999A model of water is introduced that dissociates into either ionic or covalent molecular fragments. The model is based on a semiempirical calculation embedded in a molecular mechanics approach. It contains electronic degrees of freedom that allow the calculation of partial charges that vary smoothly from the bound state to the dissociated states.
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Journal of Engineering Physics and Thermophysics, 2018
N. N. Kochurova +6 more
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N. N. Kochurova +6 more
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2007
Publisher Summary This chapter discusses the water dissociation. Water dissociation reaction is related with the auto-catalytic nature of the functional groups in the membrane. The difference between water dissociation phenomenon of a cation exchange membrane and that of an anion exchange membrane is closely related with the catalytic nature.
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Publisher Summary This chapter discusses the water dissociation. Water dissociation reaction is related with the auto-catalytic nature of the functional groups in the membrane. The difference between water dissociation phenomenon of a cation exchange membrane and that of an anion exchange membrane is closely related with the catalytic nature.
openaire +1 more source