Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 113, Issue 38, Pages 16568-16570Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp906124a
Keywords
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Funding
- Kempe and Wallenberg Foundations (Sweden)
- U.S. Department of Energy, Office of Basic Energy Sciences (Geosciences)
- Department of Energy's Office of Biological and Environmental Research
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The O-H bond distribution of hydroxyl groups at the {110} goethite (alpha-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.
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