{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,2]],"date-time":"2026-07-02T22:46:44Z","timestamp":1783032404703,"version":"3.54.6"},"reference-count":50,"publisher":"MDPI AG","issue":"23","license":[{"start":{"date-parts":[[2024,11,25]],"date-time":"2024-11-25T00:00:00Z","timestamp":1732492800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100012190","name":"Ministry of Science and Higher Education of the Russian Federation","doi-asserted-by":"publisher","award":["FSUS-2024-0027"],"award-info":[{"award-number":["FSUS-2024-0027"]}],"id":[{"id":"10.13039\/501100012190","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>In this study, density functional theory (DFT) method were used to investigate the adsorption behavior and binding mechanism of CO2 molecules on six crystallographic surfaces of forsterite (Mg2SiO4). The influence of surface crystallographic orientation on CO2 adsorption efficiency was examined at the atomic level. Results showed stable binding of CO2 on all surfaces. The interaction strength decreases in the order: (001) &gt; (101) &gt; (120) &gt; (111) &gt; (010) &gt; (110), with the (001) surface exhibiting the highest binding capacity due to accessible magnesium cations interacting with CO2. Detailed electronic property analysis revealed significant charge transfer between CO2 oxygen atoms and surface magnesium atoms, driven by hybridization of oxygen 2p and magnesium 2s orbitals, leading to the formation of ionic and covalent bonds. These interactions stabilize the adsorbed CO2 and are accompanied by changes in the electronic structure, such as energy level shifts and modifications in the partial density of states (PDOS). The computational analysis provides a theoretical foundation for understanding CO2 binding mechanisms by forsterite. The findings highlight the importance of crystallographic orientation and electronic properties of the mineral surface in adsorption efficiency, contributing to a deeper understanding of CO2 interactions with mineral surfaces.<\/jats:p>","DOI":"10.3390\/ijms252312639","type":"journal-article","created":{"date-parts":[[2024,11,25]],"date-time":"2024-11-25T05:21:32Z","timestamp":1732512092000},"page":"12639","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Anisotropy in Carbon Dioxide Adsorption on Forsterite"],"prefix":"10.3390","volume":"25","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2065-6168","authenticated-orcid":false,"given":"Yakov","family":"Ermolov","sequence":"first","affiliation":[{"name":"Climate Center, Novosibirsk State University, Pirogov Street, 2, Novosibirsk 630090, Russia"},{"name":"Technological Faculty, Platov South-Russian State Polytechnic University (NPI), Prosveshcheniya St., 132, Rostov Region, Novocherkassk 346428, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Andrey","family":"Vasilchenko","sequence":"additional","affiliation":[{"name":"Climate Center, Novosibirsk State University, Pirogov Street, 2, Novosibirsk 630090, Russia"},{"name":"Technological Faculty, Platov South-Russian State Polytechnic University (NPI), Prosveshcheniya St., 132, Rostov Region, Novocherkassk 346428, Russia"},{"name":"Department of Civil Engineering, Rostov State Transport University, Narodnogo Opolcheniya Sq., Rostov-on-Don 344038, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2406-3191","authenticated-orcid":false,"given":"Georgy","family":"Lazorenko","sequence":"additional","affiliation":[{"name":"Climate Center, Novosibirsk State University, Pirogov Street, 2, Novosibirsk 630090, Russia"},{"name":"Technological Faculty, Platov South-Russian State Polytechnic University (NPI), Prosveshcheniya St., 132, Rostov Region, Novocherkassk 346428, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,11,25]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"953","DOI":"10.1016\/S0196-8904(99)00149-1","article-title":"Sequestration of CO2 in Geological Media: Criteria and Approach for Site Selection in Response to Climate Change","volume":"41","author":"Bachu","year":"2000","journal-title":"Energy Convers. Manag."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"240A","DOI":"10.1021\/es0223325","article-title":"Safe Storage of CO2 in Deep Saline Aquifers: Long-term Underground Storage of CO2 Is an Attractive Mitigation Option, but Leaks May Have Environmental Consequences","volume":"36","author":"Bruant","year":"2002","journal-title":"Environ. Sci. Technol."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"254","DOI":"10.1016\/j.pecs.2007.10.001","article-title":"CO2 Storage in Geological Media: Role, Means, Status and Barriers to Deployment","volume":"34","author":"Bachu","year":"2008","journal-title":"Prog. Energy Combust. Sci."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"333","DOI":"10.2113\/gselements.4.5.333","article-title":"Mineral Carbonation for Permanent Carbon Sequestration","volume":"4","author":"Oelkers","year":"2008","journal-title":"Elements"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"592","DOI":"10.1021\/acs.estlett.9b00496","article-title":"Density Functional Theory Investigation of Forsterite and Fayalite Surface Reactivity with Water and Carbon Dioxide","volume":"6","author":"Wood","year":"2019","journal-title":"Environ. Sci. Technol. Lett."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"81","DOI":"10.1016\/j.chemgeo.2013.10.004","article-title":"Water and Carbon Dioxide Adsorption at Olivine Surfaces","volume":"359","author":"Kerisit","year":"2013","journal-title":"Chem. Geol."},{"key":"ref_7","unstructured":"Dana, E.S. (1941). A Textbook of Mineralogy, Wiley."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"144","DOI":"10.1016\/j.pss.2008.09.019","article-title":"The Mercury Radiometer and Thermal Infrared Spectrometer (MERTIS) for the BepiColombo Mission","volume":"58","author":"Hiesinger","year":"2010","journal-title":"Planet. Space Sci."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"1299","DOI":"10.1016\/S1474-7065(02)00134-1","article-title":"Paleomagnetism and Rock Magnetism of Martian Meteorite ALH 84001","volume":"27","author":"Antretter","year":"2002","journal-title":"Phys. Chem. Earth"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"516","DOI":"10.1016\/j.epsl.2009.05.016","article-title":"The Magnetic Properties of Natural and Synthetic (Fex, Mg1\u2212x)2SiO4 Olivines","volume":"284","author":"Belley","year":"2009","journal-title":"Earth Planet. Sci. Lett."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"99","DOI":"10.2113\/gselements.9.2.99","article-title":"Serpentinite: What, Why, Where?","volume":"9","author":"Evans","year":"2013","journal-title":"Elements"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1016\/j.jcrysgro.2006.05.057","article-title":"An \u00c5ngstr\u00f6m-Sized Window on the Origin of Water in the Inner Solar System: Atomistic Simulation of Adsorption of Water on Olivine","volume":"294","author":"Stimpfl","year":"2006","journal-title":"J. Cryst. Growth"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"20110582","DOI":"10.1098\/rsta.2011.0582","article-title":"A First-Principles Characterization of Water Adsorption on Forsterite Grains","volume":"371","author":"Asaduzzaman","year":"2013","journal-title":"Philos. Trans. R. Soc. A"},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"355","DOI":"10.1016\/j.epsl.2014.10.029","article-title":"A Computational Investigation of Adsorption of Organics on Mineral Surfaces: Implications for Organics Delivery in the Early Solar System","volume":"408","author":"Asaduzzaman","year":"2014","journal-title":"Earth Planet. Sci. Lett."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.pss.2012.06.007","article-title":"Adsorption of Glycine by Cometary Dust: Astrobiological Implications","volume":"70","author":"Moreno","year":"2012","journal-title":"Planet. Space Sci."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.pss.2012.10.017","article-title":"Adsorption of Glycine on Cometary Dust Grains: II\u2014Effect of Amorphous Water Ice","volume":"75","author":"Moreno","year":"2013","journal-title":"Planet. Space Sci."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"10790","DOI":"10.1021\/acs.jpcc.6b11689","article-title":"DFT Study on the Dissolution Mechanism of Forsterite in Aqueous Solution","volume":"121","author":"Arakawa","year":"2017","journal-title":"J. Phys. Chem. C"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"455","DOI":"10.2138\/am.2006.2077","article-title":"Mechanism for the Dissolution of Olivine Series Minerals in Acidic Solutions","volume":"91","author":"Liu","year":"2006","journal-title":"Am. Mineral."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"732","DOI":"10.1007\/s12665-017-6988-8","article-title":"Dissolution Kinetics of Forsterite in Acidic Aqueous Solutions: A Molecular Simulation Study","volume":"76","author":"Xie","year":"2017","journal-title":"Environ. Earth Sci."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.chemgeo.2016.04.005","article-title":"Ab initio thermodynamics of magnesium carbonates and hydrates in water-saturated supercritical CO2 and CO2-rich regions","volume":"434","author":"Chaka","year":"2016","journal-title":"Chem. Geol."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"2756","DOI":"10.1039\/D2NR06665C","article-title":"The bio-inspired heterogeneous single-cluster catalyst Ni100\u2013Fe4S4 for enhanced electrochemical CO2 reduction to CH4","volume":"15","author":"Xu","year":"2023","journal-title":"Nanoscale"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"1439","DOI":"10.1002\/jcc.23941","article-title":"First-Principle Modelling of Forsterite Surface Properties: Accuracy of Methods and Basis Sets","volume":"36","author":"Demichelis","year":"2015","journal-title":"J. Comput. Chem."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"6","DOI":"10.1186\/1467-4866-12-6","article-title":"Formation of H2 and CH4 by Weathering of Olivine at Temperatures Between 30 and 70 \u00b0C","volume":"12","author":"Neubeck","year":"2011","journal-title":"Geochem. Trans."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"137","DOI":"10.1016\/j.gca.2012.01.038","article-title":"Structure and Dynamics of Forsterite\u2013scCO2\/H2O Interfaces as a Function of Water Content","volume":"84","author":"Kerisit","year":"2012","journal-title":"Geochim. Cosmochim. Acta"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"21203","DOI":"10.1021\/jp403271e","article-title":"Interaction between Olivine and Water Based on Density Functional Theory Calculations","volume":"117","author":"Prigiobbe","year":"2013","journal-title":"J. Phys. Chem. C"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"181","DOI":"10.1016\/j.commatsci.2014.07.042","article-title":"Atomistic Modeling of CO2 Interaction with Forsterite (Mg2SiO4) Surface for Geological Carbon Sequestration","volume":"95","author":"Kwon","year":"2014","journal-title":"Comput. Mater. Sci."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"094703","DOI":"10.1063\/1.5085190","article-title":"Structure and Dynamics of H2O on the Forsterite Surface","volume":"150","author":"Liu","year":"2019","journal-title":"J. Chem. Phys."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"19570","DOI":"10.1021\/acs.inorgchem.4c02375","article-title":"Deciphering the Nitrogen Activation Mechanisms on Group VIII Single Atoms at MoS2","volume":"63","author":"Xu","year":"2024","journal-title":"Inorg. Chem."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"12612","DOI":"10.1021\/jp4025365","article-title":"H Atom Adsorption on a Silicate Surface: The (010) Surface of Forsterite","volume":"117","author":"Rougeau","year":"2013","journal-title":"J. Phys. Chem. C"},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"20110592","DOI":"10.1098\/rsta.2011.0592","article-title":"The Interaction of Hydrogen with the {010} Surfaces of Mg and Fe Olivine as Models for Interstellar Dust Grains: A Density Functional Theory Study","volume":"371","author":"Downing","year":"2013","journal-title":"Philos. Trans. R. Soc. A"},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1016\/j.epsl.2010.10.019","article-title":"Computer Simulations of Water Interactions with Low-Coordinated Forsterite Surface Sites: Implications for the Origin of Water in the Inner Solar System","volume":"300","author":"King","year":"2010","journal-title":"Earth Planet. Sci. Lett."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"1403","DOI":"10.1111\/j.1365-2966.2008.14155.x","article-title":"Formation of H2 on an Olivine Surface: A Computational Study","volume":"393","author":"Goumans","year":"2009","journal-title":"Mon. Not. R. Astron. Soc."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"400","DOI":"10.1016\/j.icarus.2008.07.017","article-title":"Origin of Water in the Inner Solar System: A Kinetic Monte Carlo Study of Water Adsorption on Forsterite","volume":"198","author":"Muralidharan","year":"2008","journal-title":"Icarus"},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"9747","DOI":"10.1021\/jp0109978","article-title":"Density Functional Theory Calculations of Hydrogen-Containing Defects in Forsterite, Periclase, and \u03b1-Quartz","volume":"105","year":"2001","journal-title":"J. Phys. Chem. B"},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"2498","DOI":"10.1021\/jp409837d","article-title":"Ab Initio Calculations of the Main Crystal Surfaces of Forsterite (Mg2SiO4): A Preliminary Study to Understand the Nature of Geochemical Processes at the Olivine Interface","volume":"118","author":"Bruno","year":"2014","journal-title":"J. Phys. Chem. C"},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"87","DOI":"10.1007\/s00269-008-0260-4","article-title":"Thermophysical Properties of the \u03b1-\u03b2-\u03b3 Polymorphs of Mg2SiO4: A Computational Study","volume":"36","author":"Ottonello","year":"2009","journal-title":"Phys. Chem. Miner."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"1833","DOI":"10.1063\/1.1740588","article-title":"Electronic Population Analysis on LCAO\u2013MO Molecular Wave Functions. I","volume":"23","author":"Mulliken","year":"1955","journal-title":"J. Chem. Phys."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"16317","DOI":"10.1103\/PhysRevB.54.16317","article-title":"Population analysis of plane-wave electronic structure calculations of bulk materials","volume":"54","author":"Segall","year":"1996","journal-title":"Phys. Rev. B"},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"122575","DOI":"10.1016\/j.susc.2024.122575","article-title":"CO2 adsorption on a K-promoted MgO surface: A DFT theoretical study","volume":"749","author":"Lv","year":"2024","journal-title":"Surf. Sci."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"171","DOI":"10.1016\/j.susc.2013.06.016","article-title":"Carbon dioxide adsorption on MgO(001)-CO2 kinetics and dynamics","volume":"616","author":"Chakradhar","year":"2013","journal-title":"Surf. Sci."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1016\/S0167-5729(96)00007-6","article-title":"Surface chemistry of carbon dioxide","volume":"25","author":"Freund","year":"1996","journal-title":"Surf. Sci. Rep."},{"key":"ref_42","first-page":"588","article-title":"The crystal structures of forsterite and hortonolite at several temperatures up to 900 C","volume":"58","author":"Smyth","year":"1973","journal-title":"Am. Mineral."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"567","DOI":"10.1524\/zkri.220.5.567.65075","article-title":"First principles methods using CASTEP","volume":"220","author":"Clark","year":"2005","journal-title":"Z. Kristallogr. Cryst. Mater."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized gradient approximation made simple","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"357","DOI":"10.1134\/S0030400X16090113","article-title":"A study of the structural and spectral characteristics of free and bound water in kaolinite","volume":"121","author":"Kasprzhitskii","year":"2016","journal-title":"Opt. Spectrosc."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"1787","DOI":"10.1002\/jcc.20495","article-title":"Semiempirical GGA-type density functional constructed with a long-range dispersion correction","volume":"27","author":"Grimme","year":"2006","journal-title":"J. Comput. Chem."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"106566","DOI":"10.1016\/j.clay.2022.106566","article-title":"Adsorption mechanism of aliphatic amino acids on kaolinite surfaces","volume":"226","author":"Kasprzhitskii","year":"2022","journal-title":"Appl. Clay Sci."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"233","DOI":"10.1006\/jcph.1996.5612","article-title":"Relaxation of Crystals with the Quasi-Newton Method","volume":"131","author":"Pfrommer","year":"1997","journal-title":"J. Comput. Phys."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"7892","DOI":"10.1103\/PhysRevB.41.7892","article-title":"Soft self-consistent pseudopotentials in a generalized eigenvalue formalism","volume":"41","author":"Vanderbilt","year":"1990","journal-title":"Phys. Rev. B"},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"5188","DOI":"10.1103\/PhysRevB.13.5188","article-title":"Special points for Brillouin-zone integrations","volume":"13","author":"Monkhorst","year":"1976","journal-title":"Phys. Rev. B"}],"container-title":["International Journal of Molecular Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1422-0067\/25\/23\/12639\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T16:38:52Z","timestamp":1760114332000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1422-0067\/25\/23\/12639"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,11,25]]},"references-count":50,"journal-issue":{"issue":"23","published-online":{"date-parts":[[2024,12]]}},"alternative-id":["ijms252312639"],"URL":"https:\/\/doi.org\/10.3390\/ijms252312639","relation":{},"ISSN":["1422-0067"],"issn-type":[{"value":"1422-0067","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,11,25]]}}}