Vote for your favorite mineral in #MinCup25! - Kosmochlor vs. Azurite
It's a battle of green vs blue as rare but vibrant chromium-bearing kosmochlor up against the deep blue copper alteration mineral azurite.
Log InRegister
Quick Links : The Mindat ManualThe Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
Home PageAbout MindatThe Mindat ManualHistory of MindatCopyright StatusWho We AreContact UsAdvertise on Mindat
Donate to MindatCorporate SponsorshipSponsor a PageSponsored PagesMindat AdvertisersAdvertise on Mindat
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
Minerals by PropertiesMinerals by ChemistryAdvanced Locality SearchRandom MineralRandom LocalitySearch by minIDLocalities Near MeSearch ArticlesSearch GlossaryMore Search Options
Search For:
Mineral Name:
Locality Name:
Keyword(s):
 
The Mindat ManualAdd a New PhotoRate PhotosLocality Edit ReportCoordinate Completion ReportAdd Glossary Item
Mining CompaniesStatisticsUsersMineral MuseumsClubs & OrganizationsMineral Shows & EventsThe Mindat DirectoryDevice SettingsThe Mineral Quiz
Photo SearchPhoto GalleriesSearch by ColorNew Photos TodayNew Photos YesterdayMembers' Photo GalleriesPast Photo of the Day GalleryPhotography

Sassi, Michel, Rosso, Kevin M. (2025) Insights into the Oxidation Mechanism of Vivianite to Metavivianite from First-Principles Calculations. The Journal of Physical Chemistry C, 129 (8). doi:10.1021/acs.jpcc.4c07790

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleInsights into the Oxidation Mechanism of Vivianite to Metavivianite from First-Principles Calculations
JournalThe Journal of Physical Chemistry C
AuthorsSassi, MichelAuthor
Rosso, Kevin M.Author
Year2025 (February 27)Volume129
Issue8
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpcc.4c07790Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID18101319Long-form Identifiermindat:1:5:18101319:0
GUID0
Full ReferenceSassi, Michel, Rosso, Kevin M. (2025) Insights into the Oxidation Mechanism of Vivianite to Metavivianite from First-Principles Calculations. The Journal of Physical Chemistry C, 129 (8). doi:10.1021/acs.jpcc.4c07790
Plain TextSassi, Michel, Rosso, Kevin M. (2025) Insights into the Oxidation Mechanism of Vivianite to Metavivianite from First-Principles Calculations. The Journal of Physical Chemistry C, 129 (8). doi:10.1021/acs.jpcc.4c07790
In(2025, February) The Journal of Physical Chemistry C Vol. 129 (8). American Chemical Society (ACS)

References Listed

These are the references the publisher has listed as being connected to the article. Please check the article itself for the full list of references which may differ. Not all references are currently linkable within the Digital Library.

Rothe, Matthias, Kleeberg, Andreas, Hupfer, Michael (2016) The occurrence, identification and environmental relevance of vivianite in waterlogged soils and aquatic sediments. Earth-Science Reviews, 158. 51-64 doi:10.1016/j.earscirev.2016.04.008
Egger, Matthias, Jilbert, Tom, Behrends, Thilo, Rivard, Camille, Slomp, Caroline P. (2015) Vivianite is a major sink for phosphorus in methanogenic coastal surface sediments. Geochimica et Cosmochimica Acta, 169. 217-235 doi:10.1016/j.gca.2015.09.012
Dijkstra, Nikki, Slomp, Caroline P., Behrends, Thilo (2016) Vivianite is a key sink for phosphorus in sediments of the Landsort Deep, an intermittently anoxic deep basin in the Baltic Sea. Chemical Geology, 438. 58-72 doi:10.1016/j.chemgeo.2016.05.025
Prot, T., Korving, L., Dugulan, A.I., Goubitz, K., van Loosdrecht, M.C.M. (2021) Vivianite scaling in wastewater treatment plants: Occurrence, formation mechanisms and mitigation solutions. Water Research, 197. 117045pp. doi:10.1016/j.watres.2021.117045
Goedhart, Roos, Müller, Simon, van Loosdrecht, Mark C.M., van Halem, Doris (2022) Vivianite precipitation for iron recovery from anaerobic groundwater. Water Research, 217. 118345 doi:10.1016/j.watres.2022.118345
Not Yet Imported: - journal-article : 10.1016/j.scitotenv.2020.143076

If you would like this item imported into the Digital Library, please contact us quoting Journal ID
Wu, Yang, Luo, Jingyang, Zhang, Qin, Aleem, Muhammad, Fang, Fang, Xue, Zhaoxia, Cao, Jiashun (2019) Potentials and challenges of phosphorus recovery as vivianite from wastewater: A review. Chemosphere, 226. 246-258 doi:10.1016/j.chemosphere.2019.03.138
Not Yet Imported: Solid State Communications - journal-article : 10.1016/0038-1098(90)90843-Z

If you would like this item imported into the Digital Library, please contact us quoting Journal ID
Čermáková, Zdeňka, Švarcová, Silvie, Hradilová, Janka, Bezdička, Petr, Lančok, Adriana, Vašutová, Vlasta, Blažek, Jan, Hradil, David (2015) Temperature-related degradation and colour changes of historic paintings containing vivianite. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 140. 101-110 doi:10.1016/j.saa.2014.12.082
Liu, Winnie, Wang, Zheming, Bowden, Mark, Qafoku, Odeta, Rosso, Kevin M. (2024) Vivianite oxidation is not photocatalyzed. Geochimica et Cosmochimica Acta, 373. 109-121 doi:10.1016/j.gca.2024.03.031
()
McCammon C. A. (1980) Am. Mineral. 65, 361
Chukanov, N. V., Scholz, R., Aksenov, S. M., Rastsvetaeva, R. K., Pekov, I. V., Belakovskiy, D. I., Krambrock, K., Paniago, R. M., Righi, A., Martins, R. F., Belotti, F. M., Bermanec, V. (2012) Metavivianite, Fe2+Fe3+2(PO4)2(OH)2·6H2O: new data and formula revision. Mineralogical Magazine, 76 (3) 725-741 doi:10.1180/minmag.2012.076.3.20
Not Yet Imported: - journal-article : 10.2465/jmps.200417

If you would like this item imported into the Digital Library, please contact us quoting Journal ID
Frost, Ray L., Weier, Matt, Lyon, William G. (2004) Metavivianite an intermediate mineral phase between vivianite, and ferro/ferristrunzite – a Raman spectroscopic study. Neues Jahrbuch für Mineralogie - Monatshefte, 2004 (5) 228-240 doi:10.1127/0028-3649/2004/2004-0228
Pratesi, Giovanni, Cipriani, Curzio, Giuli, Gabriele, Birch, William D. (2003) Santabarbaraite: a new amorphous phosphate mineral. European Journal of Mineralogy, 15 (1) 185-192 doi:10.1127/0935-1221/2003/0015-0185
Kresse, G., Furthmüller, J. (1996) Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set. Physical Review B, 54 (16) 11169-11186 doi:10.1103/physrevb.54.11169
Perdew, John P., Burke, Kieron, Ernzerhof, Matthias (1996) Generalized Gradient Approximation Made Simple. Physical Review Letters, 77 (18). 3865-3868 doi:10.1103/physrevlett.77.3865
Perdew, John P., Burke, Kieron, Ernzerhof, Matthias (1997) Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]. Physical Review Letters, 78 (7). 1396 doi:10.1103/physrevlett.78.1396
Grimme, Stefan, Antony, Jens, Ehrlich, Stephan, Krieg, Helge (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. The Journal of Chemical Physics, 132 (15). 154104pp. doi:10.1063/1.3382344
Dudarev, S. L., Botton, G. A., Savrasov, S. Y., Humphreys, C. J., Sutton, A. P. (1998) Electron-energy-loss spectra and the structural stability of nickel oxide:  An LSDA+U study. Physical Review B, 57 (3) 1505-1509 doi:10.1103/physrevb.57.1505
Monkhorst, Hendrik J., Pack, James D. (1976) Special points for Brillouin-zone integrations. Physical Review B, 13 (12) 5188-5192 doi:10.1103/physrevb.13.5188
Not Yet Imported: - journal-article : 10.1007/BF00572335

If you would like this item imported into the Digital Library, please contact us quoting Journal ID
Hoover, William G., Ladd, Anthony J. C., Moran, Bill (1982) High-Strain-Rate Plastic Flow Studied via Nonequilibrium Molecular Dynamics. Physical Review Letters, 48 (26). 1818-1820 doi:10.1103/physrevlett.48.1818
Not Yet Imported: Communications Chemistry - journal-article : 10.1038/s42004-021-00562-7

If you would like this item imported into the Digital Library, please contact us quoting Journal ID
Sassi, Michel, Rosso, Kevin M. (2024) First principles simulations of MgO(100) surface hydration at ambient conditions. Physical Chemistry Chemical Physics, 26 (3) 2269-2276 doi:10.1039/d3cp04848a
Chase J. M. W. (1998) NIST-JANAF Thermochemical Tables
Not Yet Imported: - journal-article : 10.1016/j.scriptamat.2015.07.021

If you would like this item imported into the Digital Library, please contact us quoting Journal ID
Pinto, Henry P., Michalkova, Andrea, Leszczynski, Jerzy (2014) First-Principles Studies of Paramagnetic Vivianite Fe3(PO4)2·8H2O Surfaces. The Journal of Physical Chemistry C, 118 (12). 6110-6121 doi:10.1021/jp404896q
Li, Sibai, Quhe, Ruge, Weng, Mouyi, Feng, Yancong, Zuo, Yunxing, Xiao, Weiji, Zheng, Jiaxin, Lu, Jing, Pan, Feng (2016) Few-Layer Fe3(PO4)2·8H2O: Novel H-Bonded 2D Material and Its Abnormal Electronic Properties. The Journal of Physical Chemistry C, 120 (46). 26278-26283 doi:10.1021/acs.jpcc.6b07481
Henkel, Gerald (2023) Unravelling the mechanisms behind oxidative transformations of vivianite and parasymplesite into previously not recognized materials with unexpected oxidation states of iron – a systematic review. Zeitschrift für anorganische und allgemeine Chemie, 649 (21) doi:10.1002/zaac.202300143

See Also

These are possibly similar items as determined by title/reference text matching only.

Alexandrov, Vitaly, Rosso, Kevin M. (2013) Insights into the Mechanism of Fe(II) Adsorption and Oxidation at Fe–Clay Mineral Surfaces from First-Principles Calculations. The Journal of Physical Chemistry C, 117 (44). 22880-22886 doi:10.1021/jp4073125
Sassi, Michel; Autrey, Tom (2025) First-Principles Study of Molecular Hydrogen Activation by Defects in Boron Nitride. The Journal of Physical Chemistry C, 129 (14). doi:10.1021/acs.jpcc.5c00806
Sassi, Michel, Rosso, Kevin M. (2019) Reply to “Comment on ‘Roles of Hydration and Magnetism on the Structure of Ferrihydrite from First Principles’”. ACS Earth and Space Chemistry, 3 (8). 1581-1583 doi:10.1021/acsearthspacechem.9b00160
Faghihnasiri, Mahdi, Branicio, Paulo S. (2025) Selective Adsorption of CO2 over N2 on Graphene: Insights from First-Principles Calculations. The Journal of Physical Chemistry C, 129 (5). doi:10.1021/acs.jpcc.5c00105
Nakouzi, Elias; Kerisit, Sebastien N.; Heo, Jaeyoung; Legg, Benjamin A.; Sassi, Michel; Simonnin, Pauline; Rosso, Kevin M. (2025) Effect of Ions on Solution Structure and Hydration Forces at the Orthoclase–Water Interface. The Journal of Physical Chemistry C, 129 (15). doi:10.1021/acs.jpcc.5c01034
Sassi, Michel, Rosso, Kevin M. (2019) Roles of Hydration and Magnetism on the Structure of Ferrihydrite from First Principles. ACS Earth and Space Chemistry, 3 (1). 70-78 doi:10.1021/acsearthspacechem.8b00138
Sassi, Michel, Rosso, Kevin M. (2024) First principles simulations of MgO(100) surface hydration at ambient conditions. Physical Chemistry Chemical Physics, 26 (3) 2269-2276 doi:10.1039/d3cp04848a
Xiao, Chunfa; Wu, Wentao; Chen, Jianmin; Zhang, Fan; Cai, Canying; Zhou, Guangwen (2025) Atomic-Scale Insights into Carbon Dissolution in α-, γ-, and θ-Al2O3: Phase-dependent Transport Dynamics from First-Principles Calculations. The Journal of Physical Chemistry C, 129 (29). doi:10.1021/acs.jpcc.5c02383
Kumar, Sourabh, Adabasi, Gokay, Baykara, Mehmet Z., Martini, Ashlie (2025) Modulating the Electronic Properties of Orthorhombic Mo2C Surfaces with Strain and Defects: Insights from First-Principles Calculations. The Journal of Physical Chemistry C, 129 (1). doi:10.1021/acs.jpcc.4c07211
Simonnin, Pauline, Sassi, Michel, Gilbert, Benjamin, Charlet, Laurent, Rosso, Kevin M. (2020) Phase Transition and Liquid-like Superionic Conduction in Ag2S. The Journal of Physical Chemistry C, 124 (18) 10150-10158 doi:10.1021/acs.jpcc.0c00260
Sassi, Michel, Walter, Eric D., Qafoku, Odeta, Rosso, Kevin M., Wang, Zheming (2020) Radiation-Induced Interfacial Hydroxyl Transformation on Boehmite and Gibbsite Basal Surfaces. The Journal of Physical Chemistry C, 124 (40) 22185-22191 doi:10.1021/acs.jpcc.0c06844
 
and/or  
Mindat.org is an outreach project of the Hudson Institute of Mineralogy, a 501(c)(3) not-for-profit organization.
Copyright © mindat.org and the Hudson Institute of Mineralogy 1993-2025, except where stated. Most political location boundaries are © OpenStreetMap contributors. Mindat.org relies on the contributions of thousands of members and supporters. Founded in 2000 by Jolyon Ralph.
To cite: Ralph, J., Von Bargen, D., Martynov, P., Zhang, J., Que, X., Prabhu, A., Morrison, S. M., Li, W., Chen, W., & Ma, X. (2025). Mindat.org: The open access mineralogy database to accelerate data-intensive geoscience research. American Mineralogist, 110(6), 833–844. doi:10.2138/am-2024-9486.
Privacy Policy - Terms & Conditions - Contact Us / DMCA issues - Report a bug/vulnerability Current server date and time: September 9, 2025 17:08:02
Go to top of page