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Lateral water structure connects metal oxide nanoparticle faces

Published online by Cambridge University Press:  23 January 2019

Piotr Zarzycki Open the ORCID record for Piotr Zarzycki [Opens in a new window] ,
Christopher A. Colla ,
Benjamin Gilbert  and
Kevin M. Rosso
Piotr Zarzycki*
Affiliation:
Energy Geosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
Christopher A. Colla
Affiliation:
Energy Geosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
Benjamin Gilbert
Affiliation:
Energy Geosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
Kevin M. Rosso
Affiliation:
Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA
*
a)Address all correspondence to this author. e-mail: ppzarzycki@lbl.gov
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Abstract

When a metal oxide surface is immersed in aqueous solution, it has the ability to bind, orient, and order interfacial water, affecting both chemical and physical interactions with the surface. Structured interfacial water thus possesses time-averaged, spatially varying polarization charge and potential that are comparable to those arising due to ion accumulation. It is well established that interfacial water structure propagates from the surface into bulk solution. Here, we show that interfacial water structure also propagates laterally, with important consequences. The constant pH molecular dynamics was used to impose a pH difference between opposite faces of a model goethite (α-FeOOH) nanoparticle and quantify water polarization charge on intervening faces. We find that the structure of water on one face is strongly affected by the structure on nearby surfaces, revealing the importance of long-range lateral hydrogen bonding networks with implications for particle aggregation, oriented attachment, and processes such as dissolution and growth.

Keywords

simulationoxidesurface chemistry
Type
Invited Article
Information
Journal of Materials Research , Volume 34 , Issue 3: Focus Issue: Understanding Water-Oxide Interfaces to Harness New Processes and Technologies , 14 February 2019 , pp. 456 - 464
Copyright
Copyright © Materials Research Society 2019 

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Footnotes

b)

This author was an editor of this journal during the review and decision stage. For the JMR policy on review and publication of manuscripts authored by editors, please refer to http://www.mrs.org/editor-manuscripts/.

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