Electrostatic Cooperativity of Hydroxyl Groups at Metal Oxide Surfaces

Journal Article · Thu Sep 24 00:00:00 EDT 2009 · Journal of Physical Chemistry C, 113(38):16568-16570

DOI:https://doi.org/10.1021/jp906124a· OSTI ID:1002193

Boily, Jean F; Lins, Roberto D

The O-H bond distribution of hydroxyl groups at the {110} goethite (R-FeOOH) surface was investigated by molecular dynamics. This distribution was strongly affected by electrostatic interactions with neighboring oxo and hydroxo groups. The effects of proton surface loading, simulated by emplacing two protons at different distances of separation, were diverse and generated several sets of O-H bond distributions. DFT calculations of a representative molecular cluster were also carried out to demonstrate the impact of these effects on the orientation of oxygen lone pairs in neighboring oxo groups. These effects should have strong repercussions on O-H stretching vibrations of metal oxide surfaces.h

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1002193
• Report Number(s): PNNL-SA-68685; 20892; 35413; TRN: US1100495
• Journal Information: Journal of Physical Chemistry C, 113(38):16568-16570, Vol. 113, Issue 38; ISSN 1932-7447
• Country of Publication: United States
• Language: English

Related Subjects

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
DISTRIBUTION
ELECTROSTATICS
GOETHITE
MOLECULAR CLUSTERS
ORIENTATION
OXIDES
OXYGEN
PROTONS
Environmental Molecular Sciences Laboratory