{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,23]],"date-time":"2026-09-23T16:07:42Z","timestamp":1790179662282,"version":"4.1.0"},"reference-count":79,"publisher":"American Chemical Society (ACS)","issue":"4","license":[{"start":{"date-parts":[[2026,5,15]],"date-time":"2026-05-15T00:00:00Z","timestamp":1778803200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,19]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Magnesium oxide (MgO) is a prototypical model for oxide\u2013water interfaces and a technologically relevant material in catalysis, environmental remediation, and corrosion-resistant coatings. Here, the dissolution behavior and morphology evolution of MgO smoke nanocubes are investigated in aqueous media while simultaneously monitoring the self-adjusting solution pH under three initial conditions: distilled water (pH \u2248 6.4), mildly acidic HCl solution (pH = 6), and alkaline NaOH solution (pH = 11). Time-resolved TEM reveals that dissolution initiates preferentially at (110) edges, drives a progressive transition from cubic to truncated cubes and finally octahedral morphologies exposing (111) facets, and is accompanied by brucite [Mg(OH)2] formation whose extent depends on particle size and pH. Upon immersion in distilled water or a mildly acidic solution, the suspension pH rapidly rises to \u224811\u201312 within minutes, whereas this abrupt pH change is not observed when MgO is introduced directly into an already alkaline medium (pH 11). A subsequent quasi-stationary regime with pH maintained at 11\u201312 persists for days, showing that the vast majority of the observed morphological transformations in these systems actually proceed under strongly alkaline rather than nominally neutral or mildly acidic conditions. To rationalize these observations, density functional theory calculations are performed for ideal and defect-containing low-index MgO surfaces under H+-rich conditions, including protonated Mg-vacancy (VMgH2) defects relevant to nonoxidative dissolution. The calculations reveal a strong pH dependence of defective surface energies, pronounced anisotropy in the thermodynamic driving force for dissolution, and higher Mg2+ extraction barriers for compact (100) than for more open (110) and (111) terminations, consistent with the experimentally observed facet-dependent kinetics. These results present a unified, pH-dependent picture of MgO dissolution and morphology evolution in water, clarify that earlier \u201cneutral\u201d dissolution studies actually probed alkaline conditions, and offer guidelines for controlling MgO stability and Mg(OH)2 formation in aqueous media. They highlight how self-adjusted local pH and defect chemistry regulate dissolution, shape transformation, and passivation of oxide nanomaterials at solid\u2013liquid interfaces relevant to environmental and energy-related (electro)chemical systems.<\/jats:p>","DOI":"10.1021\/acsnanoscienceau.6c00030","type":"journal-article","created":{"date-parts":[[2026,5,15]],"date-time":"2026-05-15T22:33:13Z","timestamp":1778884393000},"page":"622-632","source":"Crossref","is-referenced-by-count":2,"title":["Shape Evolution\nof MgO Nanocubes via Rapid pH Self-Adjustment\nat Oxide\u2013Water Interfaces"],"prefix":"10.1021","volume":"6","author":[{"given":"Romane","family":"Cavrot","sequence":"first","affiliation":[{"name":"Institut des NanoSciences de Paris (INSP), Sorbonne Universite\u0301, CNRS UMR 7588 , 4 place Jussieu , ,","place":["Paris Cedex 05, France, 75252"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Aminata","family":"Diouf","sequence":"additional","affiliation":[{"name":"Institut des NanoSciences de Paris (INSP), Sorbonne Universite\u0301, CNRS UMR 7588 , 4 place Jussieu , ,","place":["Paris Cedex 05, France, 75252"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Cedric","family":"Baumier","sequence":"additional","affiliation":[{"name":"Laboratory of the Physics of the two Infinities Ire\u0300ne Joliot-Curie (IJCLab), Universite\u0301 Paris-Saclay, CNRS UMR 9012 , ,","place":["Orsay Cedex, France, 91405"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4647-9566","authenticated-orcid":true,"given":"Jacek","family":"Goniakowski","sequence":"additional","affiliation":[{"name":"Institut des NanoSciences de Paris (INSP), Sorbonne Universite\u0301, CNRS UMR 7588 , 4 place Jussieu , ,","place":["Paris Cedex 05, France, 75252"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6879-9424","authenticated-orcid":true,"given":"Livia","family":"Giordano","sequence":"additional","affiliation":[{"name":"Universita\u0300 degli Studi di Milano-Bicocca , , Via Cozzi 55 , ,","place":["Milano, Italy, 20125"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Slavica","family":"Stankic","sequence":"additional","affiliation":[{"name":"Institut des NanoSciences de Paris (INSP), Sorbonne Universite\u0301, CNRS UMR 7588 , 4 place Jussieu , ,","place":["Paris Cedex 05, France, 75252"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,5,15]]},"reference":[{"issue":"1\u20138","key":"2026081909072140300_cit1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/S0167-5729(01)00020-6","article-title":"The Interaction\nof Water with Solid Surfaces: Fundamental Aspects Revisited","volume":"46","author":"Henderson","year":"2002","journal-title":"Surf. Sci. Rep."},{"issue":"5540","key":"2026081909072140300_cit2","doi-asserted-by":"publisher","first-page":"67","DOI":"10.1126\/science.1063544","article-title":"How Minerals React with Water","volume":"294","author":"Brown","year":"2001","journal-title":"Science"},{"issue":"4\u20135","key":"2026081909072140300_cit3","doi-asserted-by":"crossref","first-page":"483","DOI":"10.7185\/geochempersp.1.4","article-title":"Mineral\u2013Aqueous\nSolution Interfaces\nand Their Impact on the Environment","volume":"8","author":"Brown","year":"2012","journal-title":"Geochemical\nPerspectives"},{"issue":"2","key":"2026081909072140300_cit4","doi-asserted-by":"publisher","first-page":"3337","DOI":"10.1021\/acsami.4c17626","article-title":"Coordination\nEquilibrium-Assisted Coprecipitation Synthesis of Atomically Dispersed\n3d Metal Catalysts","volume":"17","author":"Ma","year":"2025","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"2026081909072140300_cit5","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202420848","article-title":"Role of Interfacial\nWater in Improving the Activity and Stability\nof Lattice-Oxygen-Mediated Acidic Oxygen Evolution on RuO2","volume":"64","author":"Wu","year":"2025","journal-title":"Angew. Chem., Int. Ed."},{"issue":"Pt 1","key":"2026081909072140300_cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcis.2025.139307","article-title":"Engineering the Interfacial\nWater Hydrogen-Bond Network for Enhanced Alkaline Hydrogen Evolution","volume":"704","author":"Wang","year":"2026","journal-title":"J. Colloid Interface Sci."},{"issue":"9","key":"2026081909072140300_cit7","doi-asserted-by":"publisher","first-page":"8024","DOI":"10.1021\/jacs.5c00818","article-title":"Interfacial Hydrogen-Bond Network Regulation Tuned\nWater Dissociation Enables Selective Chlorination of Alkenes","volume":"147","author":"Yao","year":"2025","journal-title":"J. Am. Chem. 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Technol."},{"issue":"32","key":"2026081909072140300_cit14","doi-asserted-by":"publisher","first-page":"15878","DOI":"10.1021\/jp060840l","article-title":"Revisiting\nAcido-Basicity of the MgO Surface by Periodic Density Functional Theory\nCalculations: Role of Surface Topology and Ion Coordination on Water\nDissociation","volume":"110","author":"Chizallet","year":"2006","journal-title":"J. Phys. Chem. B"},{"issue":"1","key":"2026081909072140300_cit15","doi-asserted-by":"publisher","first-page":"712","DOI":"10.1021\/acsami.3c14823","article-title":"Reaction Layer Formation on MgO in\nthe Presence of Humidity","volume":"16","author":"Bracco","year":"2024","journal-title":"ACS Appl. Mater. Interfaces"},{"issue":"2","key":"2026081909072140300_cit16","doi-asserted-by":"publisher","first-page":"357","DOI":"10.1016\/j.susc.2005.10.033","article-title":"DFT Study of the Water\/MgO(100)\nInterface in Acidic and Basic Media","volume":"600","author":"Tielens","year":"2006","journal-title":"Surf. Sci."},{"issue":"5\u20136","key":"2026081909072140300_cit17","doi-asserted-by":"publisher","first-page":"558","DOI":"10.1016\/S0009-2614(99)00909-4","article-title":"The Kinetics and\nMechanism of MgO Dissolution","volume":"314","author":"Mejias","year":"1999","journal-title":"Chem. Phys. Lett."},{"key":"2026081909072140300_cit18","doi-asserted-by":"publisher","first-page":"32","DOI":"10.1016\/j.jssc.2014.01.036","article-title":"The Analysis\nof Magnesium Oxide Hydration in Three-Phase Reaction System","volume":"213","author":"Tang","year":"2014","journal-title":"J. Solid State Chem."},{"key":"2026081909072140300_cit19","doi-asserted-by":"publisher","first-page":"900","DOI":"10.1039\/C2CY20373A","article-title":"Nanoscale (111)\nfaceted rock-salt\nmetal oxides in catalysis","volume":"3","author":"Cadigan","year":"2013","journal-title":"Catal. Sci. Technol."},{"issue":"11","key":"2026081909072140300_cit20","doi-asserted-by":"publisher","first-page":"853","DOI":"10.1016\/1359-4311(96)00009-9","article-title":"Kinetic study\nof the hydration of magnesium oxide for a chemical heat pump","volume":"16","author":"Kato","year":"1996","journal-title":"Appl. Therm. Eng."},{"key":"2026081909072140300_cit21","doi-asserted-by":"publisher","first-page":"160","DOI":"10.1016\/j.cemconres.2017.10.011","article-title":"Development of MgO\nconcrete with enhanced hydration\nand carbonation mechanisms","volume":"103","author":"Dung","year":"2018","journal-title":"Cem. Concr. Res."},{"issue":"9","key":"2026081909072140300_cit22","doi-asserted-by":"publisher","first-page":"2770","DOI":"10.1021\/la504651v","article-title":"Size Effects in MgO\nCube Dissolution","volume":"31","author":"Baumann","year":"2015","journal-title":"Langmuir"},{"key":"2026081909072140300_cit23","doi-asserted-by":"publisher","first-page":"4343","DOI":"10.1039\/D4CP04223A","article-title":"pH-Dependent Reactivity\nof Water at MgO(100) and MgO(111) Surfaces","volume":"27","author":"Adhikari","year":"2025","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"8","key":"2026081909072140300_cit24","doi-asserted-by":"publisher","first-page":"4674","DOI":"10.1021\/acs.cgd.1c00535","article-title":"Cubes to Cubes: Organization of MgO Particles into\nOne-Dimensional and Two-Dimensional Nanostructures","volume":"21","author":"Thomele","year":"2021","journal-title":"Cryst. Growth Des."},{"issue":"3","key":"2026081909072140300_cit25","doi-asserted-by":"publisher","first-page":"408","DOI":"10.1557\/jmr.2018.461","article-title":"Water Dissociation\non the Low-Coordinated Sites of MgO Nanopowders","volume":"34","author":"Finocchi","year":"2019","journal-title":"J. Mater. Res."},{"key":"2026081909072140300_cit26","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.64.125426","article-title":"Interaction of a Water Molecule with the Oxygen Vacancy\non the MgO(100) Surface","volume":"64","author":"Finocchi","year":"2001","journal-title":"Phys. Rev. B."},{"key":"2026081909072140300_cit27","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.69.195413","article-title":"Water Dissociation on a Defective\nMgO(100) Surface: Role of Divacancies","volume":"69","author":"Ealet","year":"2004","journal-title":"Phys.\nRev. B."},{"issue":"5","key":"2026081909072140300_cit28","doi-asserted-by":"publisher","DOI":"10.1063\/1.2212407","article-title":"Water on Extended and Point Defects at MgO Surfaces","volume":"125","author":"Costa","year":"2006","journal-title":"J. Chem. Phys."},{"issue":"11","key":"2026081909072140300_cit29","doi-asserted-by":"publisher","DOI":"10.1063\/5.0044700","article-title":"Hydration Structure of Flat and Stepped MgO Surfaces","volume":"154","author":"Ding","year":"2021","journal-title":"J. Chem. Phys."},{"issue":"20","key":"2026081909072140300_cit30","doi-asserted-by":"publisher","first-page":"6442","DOI":"10.1021\/ja068720e","article-title":"Infrared Characterization\nof Hydroxyl Groups on MgO: A Periodic and Cluster Density Functional\nTheory Study","volume":"129","author":"Chizallet","year":"2007","journal-title":"J. Am. Chem. Soc."},{"issue":"23","key":"2026081909072140300_cit31","doi-asserted-by":"publisher","first-page":"7771","DOI":"10.1021\/jp0360873","article-title":"Enhanced Reactivity\nat Metal\u2013Oxide Interface: Water Interaction with MgO Ultrathin\nFilms","volume":"108","author":"Savio","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"2026081909072140300_cit32","doi-asserted-by":"publisher","first-page":"442","DOI":"10.1038\/nmat2740","article-title":"State-Selective Dissociation\nof a Single Water Molecule on an Ultrathin MgO Film","volume":"9","author":"Shin","year":"2010","journal-title":"Nat. Mater."},{"issue":"42","key":"2026081909072140300_cit33","doi-asserted-by":"publisher","first-page":"18207","DOI":"10.1021\/jp105294e","article-title":"Thickness-Dependent\nHydroxylation\nof MgO(001) Thin Films","volume":"114","author":"Carrasco","year":"2010","journal-title":"J. Phys. Chem. C"},{"issue":"6","key":"2026081909072140300_cit34","doi-asserted-by":"publisher","first-page":"1271","DOI":"10.1103\/PhysRevLett.81.1271","article-title":"Partial Dissociation of Water Molecules\nin the (3 \u00d7 2) Water Monolayer Deposited on the MgO(100) Surface","volume":"81","author":"Giordano","year":"1998","journal-title":"Phys. Rev. Lett."},{"issue":"19","key":"2026081909072140300_cit35","doi-asserted-by":"publisher","first-page":"3919","DOI":"10.1103\/PhysRevLett.82.3919","article-title":"Mixed Molecular\nand Dissociative Water Adsorption on MgO(100)","volume":"82","author":"Odelius","year":"1999","journal-title":"Phys. Rev. Lett."},{"issue":"38","key":"2026081909072140300_cit36","doi-asserted-by":"publisher","first-page":"20349","DOI":"10.1021\/jp3050719","article-title":"Modified Ion Pair\nInteraction for Water Dimers on Supported\nMgO Ultrathin Films","volume":"116","author":"Giordano","year":"2012","journal-title":"J. Phys. Chem. 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Phys."},{"issue":"7","key":"2026081909072140300_cit42","doi-asserted-by":"publisher","first-page":"1515","DOI":"10.1021\/jp012306d","article-title":"Dissociation of Water on MgO(100)","volume":"106","author":"Kim","year":"2002","journal-title":"J. Phys. Chem. B"},{"key":"2026081909072140300_cit43","doi-asserted-by":"publisher","first-page":"2269","DOI":"10.1039\/D3CP04848A","article-title":"First Principles\nSimulations of MgO(100) Surface Hydration\nat Ambient Conditions","volume":"26","author":"Sassi","year":"2024","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"1\u20133","key":"2026081909072140300_cit44","doi-asserted-by":"publisher","first-page":"91","DOI":"10.1016\/j.cplett.2007.03.044","article-title":"Hydrated MgO Smoke Crystals from Cubes to Octahedra","volume":"439","author":"Hacquart","year":"2007","journal-title":"Chem. Phys. Lett."},{"issue":"5","key":"2026081909072140300_cit45","doi-asserted-by":"publisher","first-page":"1821","DOI":"10.1021\/la104190d","article-title":"The Structure and\nDynamics of Hydrated\nand Hydroxylated Magnesium Oxide Nanoparticles","volume":"27","author":"Spagnoli","year":"2011","journal-title":"Langmuir"},{"issue":"11","key":"2026081909072140300_cit46","doi-asserted-by":"publisher","first-page":"4994","DOI":"10.1111\/jace.15775","article-title":"Thin Water Films and\nParticle Morphology Evolution in Nanocrystalline MgO","volume":"101","author":"Thomele","year":"2018","journal-title":"J. Am. Ceram. Soc."},{"issue":"2","key":"2026081909072140300_cit47","doi-asserted-by":"publisher","first-page":"1547","DOI":"10.1063\/1.467777","article-title":"Water Chemistry on Surface Defect\nSites: Chemidissociation versus Physisorption on MgO(001)","volume":"101","author":"Scamehorn","year":"1994","journal-title":"J. Chem. Phys."},{"issue":"3","key":"2026081909072140300_cit48","doi-asserted-by":"publisher","first-page":"337","DOI":"10.1016\/0039-6028(95)00348-7","article-title":"Theoretical Investigation\nof Hydroxylated Oxide Surfaces","volume":"330","author":"Goniakowski","year":"1995","journal-title":"Surf. Sci."},{"issue":"8","key":"2026081909072140300_cit49","doi-asserted-by":"publisher","first-page":"3240","DOI":"10.1063\/1.470256","article-title":"Ab Initio Molecular Dynamics of H2O adsorbed\non solid MgO","volume":"103","author":"Langel","year":"1995","journal-title":"J. Chem. Phys."},{"issue":"47","key":"2026081909072140300_cit50","doi-asserted-by":"publisher","first-page":"17219","DOI":"10.1021\/j100047a028","article-title":"Atomistic Simulation\nof the Effect of Dissociative Adsorption of Water on the Surface Structure\nand Stability of Calcium and Magnesium Oxide","volume":"99","author":"de Leeuw","year":"1995","journal-title":"J. Phys. Chem. A"},{"key":"2026081909072140300_cit51","doi-asserted-by":"publisher","first-page":"4977","DOI":"10.1088\/0022-3719\/12\/22\/036","article-title":"The Stability\nof Ionic Crystal Surfaces","volume":"12","author":"Tasker","year":"1979","journal-title":"J. Phys. C: Solid\nState Phys."},{"key":"2026081909072140300_cit52","doi-asserted-by":"publisher","first-page":"R367","DOI":"10.1088\/0953-8984\/12\/31\/201","article-title":"Polar Oxide\nSurfaces","volume":"12","author":"Noguera","year":"2000","journal-title":"J. Phys.: Condens. Matter"},{"issue":"1","key":"2026081909072140300_cit53","doi-asserted-by":"publisher","DOI":"10.1088\/0034-4885\/71\/1\/016501","article-title":"Polarity of\nOxide Surfaces and Nanostructures","volume":"71","author":"Goniakowski","year":"2008","journal-title":"Rep. Prog.\nPhys."},{"issue":"1\u20133","key":"2026081909072140300_cit54","doi-asserted-by":"publisher","first-page":"354","DOI":"10.1016\/S0039-6028(97)00373-7","article-title":"A Theoretical Study\nof the Stability and Electronic Structure of the Polar (111) Face\nof MgO","volume":"387","author":"Pojani","year":"1997","journal-title":"Surf. Sci."},{"issue":"18","key":"2026081909072140300_cit55","doi-asserted-by":"crossref","first-page":"4144","DOI":"10.1016\/j.susc.2007.04.166","article-title":"The Effects\nof Exchange and Correlation on the Computed\nEquilibrium Shapes of Wet MgO Crystallites","volume":"601","author":"Finocchi","year":"2007","journal-title":"Surf. Sci."},{"issue":"23","key":"2026081909072140300_cit56","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.68.233405","article-title":"Stability of Rocksalt Polar Surfaces:\nAn Ab Initio Study of MgO(111) and NiO(111)","volume":"68","author":"Wander","year":"2003","journal-title":"Phys. Rev. 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