Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations
Journal Article
·
· Geochemical Transactions
Many important geochemical and biogeochemical reactions occur in the mineral/formation water interface of the highly abundant mineral, goethite [alpha-Fe(OOH)]. Ab initio molecular dynamics (AIMD) simulations of the goethite alpha-FeOOH (100) surface and the structure, water bond formation and dynamics of water molecules in the mineral/aqueous interface are presented. Several exchange correlation functionals were employed (PBE96, PBE96 + Grimme, and PBE0) in the simulations of a (3 x 2) goethite surface with 65 absorbed water molecules in a 3D-periodic supercell (a = 30 angstrom, FeOOH slab similar to 12 angstrom thick, solvation layer similar to 18 angstrom thick).
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Biological and Environmental Research (BER)
- Grant/Contract Number:
- AC06-76RLO 1830; AC05-76RL01830; AC06-76RL01830
- OSTI ID:
- 1619403
- Alternate ID(s):
- OSTI ID: 1353314; OSTI ID: 1367658
- Report Number(s):
- PNNL-SA-123047; 3; PII: 40
- Journal Information:
- Geochemical Transactions, Journal Name: Geochemical Transactions Vol. 18 Journal Issue: 1; ISSN 1467-4866
- Publisher:
- Springer Science + Business MediaCopyright Statement
- Country of Publication:
- United Kingdom
- Language:
- English
Cited by: 17 works
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Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Goethite
Goethite (100) surface
Fe-oxyhydroxide
Mineral water interface
Dissociative exchange
Ab initio molecular dynamics
DFT
Electronic structure
Bond valence theory
Water interaction with mineral surface
Condensed matter Grimme corrections
Goethite
Goethite (100) surface
Fe-oxyhydroxide
Mineral water interface
Dissociative exchange
Ab initio molecular dynamics
DFT
Electronic structure
Bond valence theory
Water interaction with mineral surface
Condensed matter Grimme corrections