@article{fdi:010055879,
  title = {{F}irst-principles simulation of arsenate adsorption on the (1(1)over-bar2) surface of hematite},
  author = {{B}lanchard, {M}. and {M}orin, {G}. and {L}azzeri, {M}. and {B}alan, {E}tienne and {D}abo, {I}.},
  editor = {},
  language = {{ENG}},
  abstract = {{R}ecent experimental studies revealed an unprecedented bimodal distribution of arsenate at the hematite (1 (1) over bar2) surface with a simultaneous adsorption of inner-sphere and outer-sphere complexes. {I}n the present study, first-principles calculations based on density-functional theory were performed to provide detailed insights into the structural and electronic properties of such inner-sphere and outer-sphere adsorption complexes on two hydroxylated terminations of the hematite (1 (1) over bar2) surface. {F}or bidentate corner-sharing complexes, the predicted most stable adsorption configurations display interatomic distances in good agreement with {EXAFS}-derived data (i.e. {A}s-{F}e distances of similar to 3.3 angstrom). {O}ur calculations also suggest that edge-sharing bidentate complexes can form on ideal (1 (1) over bar2) hematite surfaces and do not necessarily involve step edges. {T}hese edge-sharing complexes would display two {A}s-{F}e distances at about 2.85 and 3.45 angstrom, instead of the unique short {A}s-{F}e contribution that is usually considered for interpreting {EXAFS} data. {F}or outer-sphere complexes, the predicted most favorable adsorption configurations indicate that strong hydrogen bonds as well as electrostatic forces stabilize arsenate at the hematite surface. {A}lthough not investigated here, the interfacial water structure may also contribute to stabilize further {OS} arsenate complexes.},
  keywords = {},
  booktitle = {},
  journal = {{G}eochimica et {C}osmochimica {A}cta},
  volume = {86},
  numero = {},
  pages = {182--195},
  ISSN = {0016-7037},
  year = {2012},
  DOI = {10.1016/j.gca.2012.03.013},
  URL = {https://www.documentation.ird.fr/hor/fdi:010055879},
}