{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T20:50:26Z","timestamp":1791924626481,"version":"4.3.4"},"reference-count":77,"publisher":"American Chemical Society (ACS)","license":[{"start":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T00:00:00Z","timestamp":1792022400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T00:00:00Z","timestamp":1792022400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T00:00:00Z","timestamp":1792022400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100010712","name":"Viet Nam National University Ho Chi Minh City","doi-asserted-by":"publisher","award":["C2025-16-10"],"award-info":[{"award-number":["C2025-16-10"]}],"id":[{"id":"10.13039\/501100010712","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001691","name":"Japan Society for the Promotion of Science","doi-asserted-by":"publisher","award":["20H02569"],"award-info":[{"award-number":["20H02569"]}],"id":[{"id":"10.13039\/501100001691","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001691","name":"Japan Society for the Promotion of Science","doi-asserted-by":"publisher","award":["20H05883"],"award-info":[{"award-number":["20H05883"]}],"id":[{"id":"10.13039\/501100001691","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001691","name":"Japan Society for the Promotion of Science","doi-asserted-by":"publisher","award":["JP25K24712"],"award-info":[{"award-number":["JP25K24712"]}],"id":[{"id":"10.13039\/501100001691","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The emergence of hydrogen (H) insertion as a powerful strategy for tailoring the structure and functionality of transition-metal oxides (TMOs) has enabled applications ranging from protonic electronics and neuromorphic devices to energy conversion and storage. However, the fundamental electronic-structure factors governing hydrogen uptake and the competing formation of oxygen vacancies (VO\u2022\u2022) remain poorly understood, limiting the rational design of hydrogenated oxides. In this study, we combined density functional theory, machine learning\u2013enhanced global optimization with first-principles energy expressions, and thermodynamic analysis to investigate H insertion and topotactic phase transitions in SrMOy (M = Fe, Co; 2.0 \u2264 y \u2264 3) with further examination of other 3d transition-metal ions (V, Cr, Mn, and Ni). Our key finding revealed a crucial role of the transition-metal electronic structure in determining the reaction pathway upon H insertion. Oxide reduction via the VO\u2022\u2022 formation is favored when the electron donated by H populates the eg states, which strongly weakens M\u2013O bonds through occupation of pd\u03c3\u2217 antibonding states. By contrast, oxide hydrogenation is favored when the electron is accommodated in the t2g states with weaker pd\u03c0\u2217 antibonding character. SrMnO2.5 and SrFeO2.5 represented notable exceptions. The H insertion in SrMnO2.5 stabilizes high-spin Mn2+ (d5) without requiring strongly distorted tetrahedral or planar MnO4 coordination associated with the VO\u2022\u2022 formation, while the large exchange splitting in SrFeO2.5 raises the energy of the electron-accepting states and limits H insertion. These findings establish the mechanism by which the electronic structure of transition metals governs the competition between hydrogenation and VO\u2022\u2022formation in TMOs.<\/jats:p>","DOI":"10.1021\/acsami.6c14938","type":"journal-article","created":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T20:02:12Z","timestamp":1791921732000},"source":"Crossref","is-referenced-by-count":0,"title":["Central Role of Transition-Metal Electronic Structure in Competing Hydrogenation and Oxygen-Vacancy Formation in Sr\n                    <i>M<\/i>\n                    O\n                    <i>y<\/i>"],"prefix":"10.1021","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5141-8720","authenticated-orcid":true,"given":"Thanh","family":"Ngoc Pham","sequence":"first","affiliation":[{"name":"Graduate School of Engineering, The University of Osaka , , 2-1, Yamada-oka , , ,","place":["Suita, Osaka, Japan, 565-0871"]},{"name":"An Giang University , ,","place":["An Giang, Vietnam, 880000"]},{"name":"Vietnam National University , ,","place":["Ho Chi Minh City, Vietnam, 700000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7505-0059","authenticated-orcid":true,"given":"Daisuke","family":"Kan","sequence":"additional","affiliation":[{"name":"Institute for Chemical Research, Kyoto University , , ,","place":["Uji, Kyoto, Japan, 611-0011"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4895-4121","authenticated-orcid":true,"given":"Yoshitada","family":"Morikawa","sequence":"additional","affiliation":[{"name":"Graduate School of Engineering, The University of Osaka , , 2-1, Yamada-oka , , ,","place":["Suita, Osaka, Japan, 565-0871"]},{"name":"Innovative Catalysis Science Division, Institute for Open and Transdisciplinary Research Initiatives (ICS-OTRI), The University of Osaka , , ,","place":["Suita, Osaka, Japan, 565-0871"]},{"name":"Graduate School of Engineering, The University of Osaka , , 2-1 Yamada-oka , , ,","place":["Suita, Osaka, Japan, 565-0871"]},{"name":"Vietnam Japan University, Vietnam National University , , Hanoi, Luu Huu Phuoc, Nam Tu Liem , ,","place":["Hanoi, Viet Nam, 100000"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,10,15]]},"reference":[{"key":"2026101316020814000_cit1","doi-asserted-by":"publisher","first-page":"9672","DOI":"10.1073\/pnas.1805029115","article-title":"Strongly correlated perovskite lithium ion shuttles","volume":"115","author":"Sun","year":"2018","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"2026101316020814000_cit2","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.201903700","article-title":"Recent advances in transistor-based artificial synapses","volume":"29","author":"Dai","year":"2019","journal-title":"Adv. Funct. Mater."},{"key":"2026101316020814000_cit3","doi-asserted-by":"publisher","first-page":"118","DOI":"10.1038\/ncomms1112","article-title":"Field-induced water electrolysis switches an oxide semiconductor from an insulator to a metal","volume":"1","author":"Ohta","year":"2010","journal-title":"Nat. Commun."},{"key":"2026101316020814000_cit4","doi-asserted-by":"publisher","first-page":"184","DOI":"10.1038\/s41467-019-13999-1","article-title":"Reversible manipulation of the magnetic state in SrRuO3 through electric-field controlled proton evolution","volume":"11","author":"Li","year":"2020","journal-title":"Nat. Commun."},{"key":"2026101316020814000_cit5","doi-asserted-by":"publisher","first-page":"1655","DOI":"10.1021\/acsnano.5b07374","article-title":"In situ tuning of magnetization and magnetoresistance in Fe3O4 thin film achieved with all-solid-state redox device","volume":"10","author":"Tsuchiya","year":"2016","journal-title":"ACS Nano"},{"key":"2026101316020814000_cit6","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.201802003","article-title":"Gate-induced massive and reversible phase transition of VO2 channels using solid-state proton electrolytes","volume":"28","author":"Jo","year":"2018","journal-title":"Adv. Funct. Mater."},{"key":"2026101316020814000_cit7","doi-asserted-by":"publisher","DOI":"10.1002\/adma.201801548","article-title":"Artificial synapses emulated by an electrolyte-gated tungsten-oxide transistor","volume":"30","author":"Yang","year":"2018","journal-title":"Adv. Mater."},{"key":"2026101316020814000_cit8","doi-asserted-by":"publisher","DOI":"10.1002\/adma.201900458","article-title":"Manipulate the Electronic and Magnetic States in NiCo2O4 Films through Electric-Field-Induced Protonation at Elevated Temperature","volume":"31","author":"Wang","year":"2019","journal-title":"Adv. Mater."},{"key":"2026101316020814000_cit9","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202316608","article-title":"Ionic-Liquid-Gating-Induced Hydrogenation in Epitaxial Strontium Ferrite","volume":"34","author":"Yan","year":"2024","journal-title":"Adv. Funct. Mater."},{"key":"2026101316020814000_cit10","doi-asserted-by":"publisher","DOI":"10.1002\/aelm.201901204","article-title":"Topotactic Phase Transformation in Epitaxial SrCo1-xFex O3-\u03b4 Thin Films","volume":"6","author":"Nguyen","year":"2020","journal-title":"Adv. Electron. Mater."},{"key":"2026101316020814000_cit11","doi-asserted-by":"publisher","DOI":"10.1063\/5.0083209","article-title":"Electrochemical control and protonation of the strontium iron oxide SrFeOy by using proton-conducting electrolyte","volume":"120","author":"Isoda","year":"2022","journal-title":"Appl. Phys. Lett."},{"key":"2026101316020814000_cit12","doi-asserted-by":"publisher","DOI":"10.35848\/1882-0786\/acac60","article-title":"Orientation-dependent electrochemical reduction and proton evolution in the oxygen-deficient perovskite SrFeO2.5+y","volume":"16","author":"Isoda","year":"2023","journal-title":"Appl. Phys. Expr."},{"key":"2026101316020814000_cit13","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202410084","article-title":"Impact of interfacial proton accumulation on protonation in a brownmillerite oxide","volume":"34","author":"Xie","year":"2024","journal-title":"Adv. Funct. Mater."},{"key":"2026101316020814000_cit14","doi-asserted-by":"publisher","first-page":"124","DOI":"10.1038\/nature22389","article-title":"Electric-field control of tri-state phase transformation with a selective dual-ion switch","volume":"546","author":"Lu","year":"2017","journal-title":"Nature"},{"key":"2026101316020814000_cit15","doi-asserted-by":"publisher","DOI":"10.1088\/0256-307X\/42\/3\/037201","article-title":"Hydrogen induced phase transition and emergent properties in SrFeOx","volume":"42","author":"Zhu","year":"2025","journal-title":"Chin. Phys. Lett."},{"key":"2026101316020814000_cit16","doi-asserted-by":"publisher","first-page":"20767","DOI":"10.1021\/acsami.4c00724","article-title":"Ferromagnetic Insulating Ground-State Resolved in Mixed Protons and Oxygen Vacancies-Doped La0.67Sr0.33CoO3 Thin Films via Ionic Liquid Gating","volume":"16","author":"Wu","year":"2024","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"2026101316020814000_cit17","doi-asserted-by":"publisher","first-page":"1631","DOI":"10.1021\/jacs.2c09729","article-title":"Ultralong distance hydrogen spillover enabled by valence changes in a metal oxide surface","volume":"145","author":"Kamada","year":"2023","journal-title":"J. Am. Chem. Soc."},{"key":"2026101316020814000_cit18","doi-asserted-by":"publisher","first-page":"1143","DOI":"10.1021\/acsenergylett.4c03076","article-title":"Fundamentals of Proton-Insertion Coupled Electron Transfer (PICET) in Metal Oxides for Aqueous Batteries","volume":"10","author":"Holzapfel","year":"2025","journal-title":"ACS Energy Lett."},{"key":"2026101316020814000_cit19","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.98.146403","article-title":"Evidence for an oxygen diffusion model for the electric pulse induced resistance change effect in transition-metal oxides","volume":"98","author":"Nian","year":"2007","journal-title":"Phys. Rev. Lett."},{"key":"2026101316020814000_cit20","doi-asserted-by":"publisher","first-page":"1402","DOI":"10.1126\/science.1230512","article-title":"Suppression of metal-insulator transition in VO2 by electric field\u2013induced oxygen vacancy formation","volume":"339","author":"Jeong","year":"2013","journal-title":"Science"},{"key":"2026101316020814000_cit21","doi-asserted-by":"publisher","first-page":"56","DOI":"10.1038\/s41467-024-55517-y","article-title":"Stabilization of oxygen vacancy ordering and electrochemical-proton-insertion-and-extraction-induced large resistance modulation in strontium iron cobalt oxides Sr(Fe,Co)Oy","volume":"16","author":"Isoda","year":"2025","journal-title":"Nat. Commun."},{"key":"2026101316020814000_cit22","doi-asserted-by":"publisher","first-page":"1113","DOI":"10.1038\/nmat4692","article-title":"Reversible phase modulation and hydrogen storage in multivalent VO2 epitaxial thin films","volume":"15","author":"Yoon","year":"2016","journal-title":"Nat. Mater."},{"key":"2026101316020814000_cit23","doi-asserted-by":"publisher","first-page":"2206","DOI":"10.1038\/s41467-018-04546-5","article-title":"Nature of the metal-insulator transition in few-unit-cell-thick LaNiO3 films","volume":"9","author":"Golalikhani","year":"2018","journal-title":"Nat. Commun."},{"key":"2026101316020814000_cit24","doi-asserted-by":"publisher","DOI":"10.1063\/5.0201268","article-title":"Wide-range thermal conductivity modulation based on protonated nickelate perovskite oxides","volume":"124","author":"Li","year":"2024","journal-title":"Appl. Phys. Lett."},{"key":"2026101316020814000_cit25","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevMaterials.5.123401","article-title":"Unintended consequence of topochemical reduction of SrFeO3 to SrFeO2: Design of infinite layered oxides","volume":"5","author":"Ferreira","year":"2021","journal-title":"Phys. Rev. Mater."},{"key":"2026101316020814000_cit26","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.124.166402","article-title":"Topotactic hydrogen in nickelate superconductors and akin infinite-layer oxides ABO2","volume":"124","author":"Si","year":"2020","journal-title":"Phys. Rev. Lett."},{"key":"2026101316020814000_cit27","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.108.045108","article-title":"Hydrogen-induced insulating state accompanied by interlayer charge ordering in SmNiO3","volume":"108","author":"Yamauchi","year":"2023","journal-title":"Phys. Rev. B"},{"key":"2026101316020814000_cit28","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevMaterials.3.024603","article-title":"Towards understanding the special stability of SrCoO2.5 and HSrCoO2.5","volume":"3","author":"Tsang","year":"2019","journal-title":"Phys. Rev. Mater."},{"key":"2026101316020814000_cit29","doi-asserted-by":"publisher","first-page":"5028","DOI":"10.1021\/acs.chemmater.0c00544","article-title":"A computational study of fast proton diffusion in Brownmillerite Sr2Co2O5","volume":"32","author":"Islam","year":"2020","journal-title":"Chem. Mat."},{"key":"2026101316020814000_cit30","doi-asserted-by":"publisher","first-page":"15603","DOI":"10.1021\/acsami.4c21094","article-title":"Role of Hidden Grenier Phases in Topotactic Phase Transitions in La1-xSrx CoO3-\u03b4","volume":"17","author":"Shin","year":"2025","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"2026101316020814000_cit31","doi-asserted-by":"publisher","DOI":"10.1103\/yzg7-l7pq","article-title":"Hydrogen in brownmillerite perovskites: First-principles insights into energetics and induced electronic-magnetic changes","volume":"10","author":"Korostelev","year":"2026","journal-title":"Phys. Rev. Mater."},{"key":"2026101316020814000_cit32","doi-asserted-by":"publisher","first-page":"1277","DOI":"10.1021\/acs.jpcc.9b07570","article-title":"Proton, hydroxide ion, and oxide ion affinities of closed-shell oxides: importance for the hydration reaction and correlation to electronic structure","volume":"124","author":"Bj\u00f8rheim","year":"2019","journal-title":"J. Phys. Chem C"},{"key":"2026101316020814000_cit33","doi-asserted-by":"publisher","first-page":"12809","DOI":"10.1021\/acs.jpcc.2c02545","article-title":"The orbital nature of electron holes in BaFeO3 and implications for defect chemistry","volume":"126","author":"Hoedl","year":"2022","journal-title":"J. Phys. Chem. C"},{"key":"2026101316020814000_cit34","doi-asserted-by":"publisher","first-page":"6336","DOI":"10.1039\/D2TA08664F","article-title":"Proton migration barriers in BaFeO3-\u03b4 \u2013insights from DFT calculations","volume":"11","author":"Hoedl","year":"2023","journal-title":"J. Mater. Chem. A"},{"key":"2026101316020814000_cit35","doi-asserted-by":"publisher","first-page":"8502","DOI":"10.1021\/acs.chemmater.0c02655","article-title":"X-ray Spectroscopy of (Ba,Sr,La)(Fe,Zn,Y)O3-\u03b4 Identifies Structural and Electronic Features Favoring Proton Uptake","volume":"32","author":"Raimondi","year":"2020","journal-title":"Chem. Mater."},{"key":"2026101316020814000_cit36","doi-asserted-by":"publisher","DOI":"10.1103\/tgp7-n673","article-title":"Thermodynamics of proton insertion across the perovskite-brownmillerite transition in La0.5Sr0.5CoO3-\u03b4","volume":"10","author":"Lannerd","year":"2026","journal-title":"Phys. Rev. Mater."},{"key":"2026101316020814000_cit37","doi-asserted-by":"publisher","DOI":"10.1016\/j.cej.2026.177771","article-title":"Critical role of B-site cation in ABO2.5-type Brownmillerite proton conductor: A first-principles study","volume":"541","author":"Chae","year":"2026","journal-title":"Chem. Eng. J."},{"key":"2026101316020814000_cit38","doi-asserted-by":"publisher","DOI":"10.1016\/j.matt.2025.102568","article-title":"Flexibility of oxygen sublattice and hydrogen bond length predict proton mobility in ternary metal oxides","volume":"9","author":"Chung","year":"2026","journal-title":"Matter"},{"key":"2026101316020814000_cit39","doi-asserted-by":"publisher","DOI":"10.1016\/j.jpowsour.2019.227327","article-title":"The role of A-site ion on proton diffusion in perovskite oxides (ABO3)","volume":"445","author":"Jing","year":"2020","journal-title":"J. Power Sources"},{"key":"2026101316020814000_cit40","doi-asserted-by":"publisher","DOI":"10.35848\/1347-4065\/ae86a2","article-title":"Impact of Ba substitution on electrochemical protonation in brownmillerite-structured SrCoO2.5 epitaxial films","volume":"65","author":"Xie","year":"2026","journal-title":"Jpn. J. Appl. Phys."},{"key":"2026101316020814000_cit41","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.124.086102","article-title":"Efficient global structure optimization with a machine-learned surrogate model","volume":"124","author":"Bisbo","year":"2020","journal-title":"Phys. Rev. Lett."},{"key":"2026101316020814000_cit42","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.65.035406","article-title":"Composition, structure, and stability of RuO2 (110) as a function of oxygen pressure","volume":"65","author":"Reuter","year":"2001","journal-title":"Phys. Rev. B"},{"key":"2026101316020814000_cit43","doi-asserted-by":"publisher","DOI":"10.1002\/ange.202204244","article-title":"Structure of an ultrathin oxide on Pt3Sn (111) solved by machine learning enhanced global optimization","volume":"61","author":"Merte","year":"2022","journal-title":"Angew. Chem., Int. Ed."},{"key":"2026101316020814000_cit44","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.105.245404","article-title":"Global optimization of atomic structure enhanced by machine learning","volume":"105","author":"Bisbo","year":"2022","journal-title":"Phys. Rev. B"},{"key":"2026101316020814000_cit45","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevMaterials.7.124002","article-title":"Machine-learned search for the stable structures of silicene on Ag (111)","volume":"7","author":"Hamamoto","year":"2023","journal-title":"Phys. Rev. Mater."},{"key":"2026101316020814000_cit46","doi-asserted-by":"publisher","first-page":"1443","DOI":"10.1021\/acscatal.3c05673","article-title":"Stability of PdxOy Particles Supported on Strontium Titanate Perovskite under Three-Way Catalyst Operating Conditions: Implications for Sintering Resistance","volume":"14","author":"Pham","year":"2024","journal-title":"ACS Catal."},{"key":"2026101316020814000_cit47","doi-asserted-by":"publisher","first-page":"507","DOI":"10.1107\/S0108767310026395","article-title":"Crystal fingerprint space\u2013a novel paradigm for studying crystal-structure sets","volume":"A66","author":"Valle","year":"2010","journal-title":"Acta Cryst."},{"key":"2026101316020814000_cit48","doi-asserted-by":"publisher","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":"2026101316020814000_cit49","doi-asserted-by":"publisher","DOI":"10.1088\/0953-8984\/22\/25\/253202","article-title":"Electronic structure calculations with GPAW: a real-space implementation of the projectoraugmented-wave method","volume":"22","author":"Enkovaara","year":"2010","journal-title":"J. Condens. Matter Phys."},{"key":"2026101316020814000_cit50","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.57.1505","article-title":"Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+ U study","volume":"57","author":"Dudarev","year":"1998","journal-title":"Phys. Rev. B"},{"key":"2026101316020814000_cit51","doi-asserted-by":"publisher","first-page":"18628","DOI":"10.1039\/D1CP02452C","article-title":"Mechanistic insight into oxygen vacancy migration in SrFeO3-\u03b4 from DFT+ U simulations","volume":"23","author":"Alaydrus","year":"2021","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026101316020814000_cit52","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.84.045115","article-title":"Formation enthalpies by mixing GGA and GGA+ U calculations","volume":"84","author":"Jain","year":"2011","journal-title":"Phys. Rev. B"},{"key":"2026101316020814000_cit53","doi-asserted-by":"publisher","first-page":"4172","DOI":"10.1021\/acs.jpcc.7b11904","article-title":"Mechanistic analysis of oxygen vacancy formation and ionic transport in Sr3Fe2O7-\u03b4","volume":"122","author":"Ota","year":"2018","journal-title":"J. Phys. Chem. C"},{"key":"2026101316020814000_cit54","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.54.11169","article-title":"Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set","volume":"54","author":"Kresse","year":"1996","journal-title":"Phys. Rev. B"},{"key":"2026101316020814000_cit55","doi-asserted-by":"publisher","first-page":"15","DOI":"10.1016\/0927-0256(96)00008-0","article-title":"Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set","volume":"6","author":"Kresse","year":"1996","journal-title":"Comput. Mater. Sci."},{"key":"2026101316020814000_cit56","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.50.17953","article-title":"Projector augmented-wave method","volume":"50","author":"Blo\u0308chl","year":"1994","journal-title":"Phys. Rev. B"},{"key":"2026101316020814000_cit57","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.78.054404","article-title":"Crystallographic and magnetic structure of SrCoO2.5 brownmillerite: Neutron study coupled with band-structure calculations","volume":"78","author":"Mun\u0303oz","year":"2008","journal-title":"Phys. Rev. B"},{"key":"2026101316020814000_cit58","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.109.117206","article-title":"Spin state of negative charge-transfer material SrCoO3","volume":"109","author":"Kunes\u030c","year":"2012","journal-title":"Phys. Rev. Lett."},{"key":"2026101316020814000_cit59","doi-asserted-by":"publisher","DOI":"10.1063\/1.2404663","article-title":"Influence of the exchange screening parameter on the performance of screened hybrid functionals","volume":"125","author":"Krukau","year":"2006","journal-title":"J. Chem. Phys."},{"key":"2026101316020814000_cit60","doi-asserted-by":"publisher","DOI":"10.2109\/jcersj2.25062","article-title":"Photoelectron holography characterization of protonated brownmillerite SrCoO2.5 epitaxial films","volume":"133","author":"Kan","year":"2025","journal-title":"J. Ceram. Soc. Jpn."},{"key":"2026101316020814000_cit61","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.scriptamat.2015.07.021","article-title":"First principles phonon calculations in materials science","volume":"108","author":"Togo","year":"2015","journal-title":"Scr. Mater."},{"key":"2026101316020814000_cit62","doi-asserted-by":"publisher","first-page":"8617","DOI":"10.1021\/j100135a014","article-title":"Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations","volume":"97","author":"Dronskowski","year":"1993","journal-title":"J. Phys. Chem."},{"key":"2026101316020814000_cit63","doi-asserted-by":"publisher","first-page":"5461","DOI":"10.1021\/jp202489s","article-title":"Crystal orbital Hamilton population (COHP) analysis as projected from plane-wave basis sets","volume":"115","author":"Deringer","year":"2011","journal-title":"J. Phys. Chem. A"},{"key":"2026101316020814000_cit64","doi-asserted-by":"publisher","first-page":"1633","DOI":"10.1103\/RevModPhys.82.1633","article-title":"First-principles theory of dilute magnetic semiconductors","volume":"82","author":"Sato","year":"2010","journal-title":"Rev. Mod. Phys."},{"key":"2026101316020814000_cit65","doi-asserted-by":"publisher","first-page":"1126","DOI":"10.1103\/PhysRevLett.75.1126","article-title":"Band Theory for Ground-State Properties and Excitation Spectra of Perovskite LaMO3 (M= Mn, Fe, Co, Ni)","volume":"75","author":"Sarma","year":"1995","journal-title":"Phys. Rev. Lett."},{"key":"2026101316020814000_cit66","doi-asserted-by":"publisher","first-page":"418","DOI":"10.1103\/PhysRevLett.55.418","article-title":"Band gaps and electronic structure of transition-metal compounds","volume":"55","author":"Zaanen","year":"1985","journal-title":"Phys. Rev. Lett."},{"key":"2026101316020814000_cit67","doi-asserted-by":"publisher","first-page":"3771","DOI":"10.1103\/PhysRevB.46.3771","article-title":"Electronic structure of 3d-transition-metal compounds by analysis of the 2p core-level photoemission spectra","volume":"46","author":"Bocquet","year":"1992","journal-title":"Phys. Rev. B"},{"key":"2026101316020814000_cit68","doi-asserted-by":"publisher","first-page":"3859","DOI":"10.1021\/acsaelm.0c00698","article-title":"Negative charge-transfer energy in SrCoO2.5 thin films: an interplay between O-2p hole density, charge-transfer energy, charge disproportionation, and ferromagnetic ordering","volume":"2","author":"Chowdhury","year":"2020","journal-title":"ACS Appl. Electron. Mater."},{"key":"2026101316020814000_cit69","doi-asserted-by":"publisher","first-page":"3187","DOI":"10.1021\/acs.chemmater.1c00061","article-title":"Predicting the onset of metal\u2013insulator transitions in transition metal oxides\u2014a first step in designing neuromorphic devices","volume":"33","author":"Zhang","year":"2021","journal-title":"Chem. Mater."},{"key":"2026101316020814000_cit70","doi-asserted-by":"publisher","first-page":"1062","DOI":"10.1038\/nature06382","article-title":"Infinite-layer iron oxide with a square-planar coordination","volume":"450","author":"Tsujimoto","year":"2007","journal-title":"Nature"},{"key":"2026101316020814000_cit71","doi-asserted-by":"publisher","first-page":"17517","DOI":"10.1021\/jacs.1c07043","article-title":"Dehydration of electrochemically protonated oxide: SrCoO2 with square spin tubes","volume":"143","author":"Li","year":"2021","journal-title":"J. Am. Chem. Soc."},{"key":"2026101316020814000_cit72","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.108.054106","article-title":"Electronic correlation-driven exotic quantum phase transitions in infinite-layer manganese oxide","volume":"108","author":"Jin","year":"2023","journal-title":"Phys. Rev. B"},{"key":"2026101316020814000_cit73","doi-asserted-by":"publisher","first-page":"2735","DOI":"10.1021\/acscatal.0c05548","article-title":"On the reaction mechanism of direct H2O2 formation over Pd catalysts","volume":"11","author":"Chen","year":"2021","journal-title":"ACS Catal."},{"key":"2026101316020814000_cit74","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevMaterials.6.015801","article-title":"Analysis of atomic structure, magnetic ordering, and oxygen diffusion in oxygen deficient Sr3Fe2O7-\u03b4 perovskite: Toward rational catalysts design","volume":"6","author":"Ota","year":"2022","journal-title":"Phys. Rev. Mater."},{"key":"2026101316020814000_cit75","doi-asserted-by":"publisher","first-page":"17886","DOI":"10.1021\/jp047349j","article-title":"Origin of the overpotential for oxygen reduction at a fuel-cell cathode","volume":"108","author":"N\u00f8rskov","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"2026101316020814000_cit76","doi-asserted-by":"publisher","first-page":"13999","DOI":"10.1021\/acsnano.4c18105","article-title":"Quantifying Dynamic Changes of Oxygen Nonstoichiometry and Formation of Surface Phases of SrCoOx Electrocatalysts by Operando Characterizations","volume":"19","author":"Hu","year":"2025","journal-title":"ACS Nano"},{"key":"2026101316020814000_cit77","doi-asserted-by":"crossref","DOI":"10.1017\/CBO9781139096782","volume-title":"Transition Metal Compounds","author":"Khomskii","year":"2014"}],"container-title":["ACS Applied Materials &amp; Interfaces"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsami.6c14938","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/aamick\/article-pdf\/doi\/10.1021\/acsami.6c14938\/68846736\/am-2026-14938r.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/aamick\/article-pdf\/doi\/10.1021\/acsami.6c14938\/68846736\/am-2026-14938r.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T20:23:43Z","timestamp":1791923023000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/aamick\/article\/doi\/10.1021\/acsami.6c14938\/5450420\/Central-Role-of-Transition-Metal-Electronic"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10,15]]},"references-count":77,"URL":"https:\/\/doi.org\/10.1021\/acsami.6c14938","relation":{},"ISSN":["1944-8244","1944-8252"],"issn-type":[{"value":"1944-8244","type":"print"},{"value":"1944-8252","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,10,15]]}}}