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Title: Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations

Many important geochemical and biogeochemical reactions occur in the mineral/formation water interface of the highly abundant mineral, goethite (α-Fe(OOH). Ab-initio molecular dynamics (AIMD) simulations of the goethite α-FeOOH (100) surface and the structure, water bond formation and dynamics of water molecules in the mineral/aqueous interface are presented. Here, 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 Å, FeOOH slab ~12 Å thick, solvation layer ~18 Å thick).
Authors:
 [1] ; ORCiD logo [2] ;  [1]
  1. Univ. of California, San Diego, CA (United States). Dept. of Chemistry and Biochemistry
  2. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
Publication Date:
Report Number(s):
PNNL-SA-123047
Journal ID: ISSN 1467-4866; KP1704020
Grant/Contract Number:
AC05-76RL01830; AC06-76RL01830
Type:
Accepted Manuscript
Journal Name:
Geochemical Transactions
Additional Journal Information:
Journal Volume: 18; Journal Issue: 1; Journal ID: ISSN 1467-4866
Publisher:
American Chemical Society, Geochemistry Div.
Research Org:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Science (SC), Biological and Environmental Research (BER) (SC-23)
Country of Publication:
United States
Language:
English
Subject:
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
OSTI Identifier:
1353314
Alternate Identifier(s):
OSTI ID: 1367658