Pathways for Electron Transfer at MgO–Water Interfaces from Ab Initio Molecular Dynamics

Ding, Zhutian; Goldsmith, Zachary K.; Selloni, Annabella

doi:10.1021/jacs.1c13250

Pathways for Electron Transfer at MgO–Water Interfaces from Ab Initio Molecular Dynamics

Journal Article · 21 January 2022 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.1c13250· OSTI ID:1978458

Ding, Zhutian ^[1]; Goldsmith, Zachary K. ^[2]; ^[2]

Department of Chemistry, Princeton University, Princeton, New Jersey 08544, United States; OSTI
Department of Chemistry, Princeton University, Princeton, New Jersey 08544, United States

Not provided.

Research Organization:: Princeton Univ., NJ (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0007347; SC0019394; AC02-05CH11231

OSTI ID:: 1978458

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 4 Vol. 144; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

References (55)

Separation of Radiolytic Species at the Boehmite–Water Interface Kerisit, Sebastien N.; Shen, Zhizhang; Prange, Micah P. The Journal of Physical Chemistry C, Vol. 123, Issue 25 https://doi.org/10.1021/acs.jpcc.9b02144	journal	May 2019
Photoinduced Water Oxidation at the Aqueous GaN (101̅0) Interface: Deprotonation Kinetics of the First Proton-Coupled Electron-Transfer Step Ertem, Mehmed Z.; Kharche, Neerav; Batista, Victor S. ACS Catalysis, Vol. 5, Issue 4 https://doi.org/10.1021/acscatal.5b00054	journal	March 2015
Charge Carrier Transfer across the Silica Nanoparticle/Water Interface Schatz, Timothy; Cook, Andrew R.; Meisel, Dan The Journal of Physical Chemistry B, Vol. 102, Issue 37 https://doi.org/10.1021/jp982129p	journal	August 1998
Electron transfers in chemistry and biology Marcus, R. A.; Sutin, Norman Biochimica et Biophysica Acta (BBA) - Reviews on Bioenergetics, Vol. 811, Issue 3 https://doi.org/10.1016/0304-4173(85)90014-X	journal	August 1985
Charge transfer across the Cr2O3, Fe2O3, and ZrO2 oxide/water interface: A pulse radiolysis study McGrady, John; Yamashita, Shinichi; Kano, Sho Radiation Physics and Chemistry, Vol. 180 https://doi.org/10.1016/j.radphyschem.2020.109240	journal	March 2021
Role of Water in Electron-Initiated Processes and Radical Chemistry: Issues and Scientific Advances Garrett, Bruce C.; Dixon, David A.; Camaioni, Donald M. Chemical Reviews, Vol. 105, Issue 1 https://doi.org/10.1021/cr030453x	journal	January 2005
Photocatalysis on TiO2 Surfaces: Principles, Mechanisms, and Selected Results Linsebigler, Amy L.; Lu, Guangquan.; Yates, John T. Chemical Reviews, Vol. 95, Issue 3 https://doi.org/10.1021/cr00035a013	journal	May 1995
Femtosecond solvation dynamics of water Jimenez, Ralph; Fleming, Graham R.; Kumar, P. V. Nature, Vol. 369, Issue 6480 https://doi.org/10.1038/369471a0	journal	June 1994
Real-Time Measurement of the Vertical Binding Energy during the Birth of a Solvated Electron Stähler, Julia; Deinert, Jan-Christoph; Wegkamp, Daniel Journal of the American Chemical Society, Vol. 137, Issue 10 https://doi.org/10.1021/ja511571y	journal	January 2015
New Mechanism for H ₂ Formation in Water LaVerne, Jay A.; Pimblott, S. M. The Journal of Physical Chemistry A, Vol. 104, Issue 44 https://doi.org/10.1021/jp002893n	journal	November 2000
Many-electron self-interaction error in approximate density functionals Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao The Journal of Chemical Physics, Vol. 125, Issue 20 https://doi.org/10.1063/1.2403848	journal	November 2006
Polarons in materials Franchini, Cesare; Reticcioli, Michele; Setvin, Martin Nature Reviews Materials, Vol. 6, Issue 7 https://doi.org/10.1038/s41578-021-00289-w	journal	March 2021
Water at Interfaces Björneholm, Olle; Hansen, Martin H.; Hodgson, Andrew Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.6b00045	journal	April 2016
TiO2 photocatalysis and related surface phenomena Fujishima, A.; Zhang, X.; Tryk, D. Surface Science Reports, Vol. 63, Issue 12 https://doi.org/10.1016/j.surfrep.2008.10.001	journal	December 2008
Tuning Solvated Electrons by Polar–Nonpolar Oxide Heterostructure Wang, Yanan; Guo, Hongli; Zheng, Qijing The Journal of Physical Chemistry Letters, Vol. 9, Issue 11 https://doi.org/10.1021/acs.jpclett.8b00938	journal	May 2018
Radiation-Induced Interfacial Hydroxyl Transformation on Boehmite and Gibbsite Basal Surfaces Sassi, Michel; Walter, Eric D.; Qafoku, Odeta The Journal of Physical Chemistry C, Vol. 124, Issue 40 https://doi.org/10.1021/acs.jpcc.0c06844	journal	September 2020
Electron Transfer at Oxide/Water Interfaces Induced by Ionizing Radiation Chelnokov, E.; Cuba, V.; Simeone, D. The Journal of Physical Chemistry C, Vol. 118, Issue 15 https://doi.org/10.1021/jp501396a	journal	April 2014
Structures of the Ordered Water Monolayer on MgO(001) Włodarczyk, Radosław; Sierka, Marek; Kwapień, Karolina The Journal of Physical Chemistry C, Vol. 115, Issue 14 https://doi.org/10.1021/jp200112c	journal	March 2011
Theoretical insights into the surface physics and chemistry of redox-active oxides Rousseau, Roger; Glezakou, Vassiliki-Alexandra; Selloni, Annabella Nature Reviews Materials, Vol. 5, Issue 6 https://doi.org/10.1038/s41578-020-0198-9	journal	May 2020
Strong electric fields at a prototypical oxide/water interface probed by ab initio molecular dynamics: MgO(001) Laporte, Sara; Finocchi, Fabio; Paulatto, Lorenzo Physical Chemistry Chemical Physics, Vol. 17, Issue 31 https://doi.org/10.1039/C5CP02097B	journal	January 2015
Inside Powders: A Theoretical Model of Interfaces between MgO Nanocrystallites McKenna, Keith P.; Sushko, Peter V.; Shluger, Alexander L. Journal of the American Chemical Society, Vol. 129, Issue 27 https://doi.org/10.1021/ja071602m	journal	July 2007
Theoretical Insights into Proton-Coupled Electron Transfer from a Photoreduced ZnO Nanocrystal to an Organic Radical Ghosh, Soumya; Castillo-Lora, Janelle; Soudackov, Alexander V. Nano Letters, Vol. 17, Issue 9 https://doi.org/10.1021/acs.nanolett.7b02642	journal	August 2017
Probing the Birth and Ultrafast Dynamics of Hydrated Electrons at the Gold/Liquid Water Interface via an Optoelectronic Approach Lapointe, François; Wolf, Martin; Campen, R. Kramer Journal of the American Chemical Society, Vol. 142, Issue 43 https://doi.org/10.1021/jacs.0c08289	journal	September 2020
Picture of the wet electron: a localized transient state in liquid water Pizzochero, Michele; Ambrosio, Francesco; Pasquarello, Alfredo Chemical Science, Vol. 10, Issue 31 https://doi.org/10.1039/C8SC05101A	journal	January 2019
Interfacial Energy Transfer during Gamma Radiolysis of Water on the Surface of ZrO ₂ and Some Other Oxides Petrik, N. G.; Alexandrov, A. B.; Vall, A. I. The Journal of Physical Chemistry B, Vol. 105, Issue 25 https://doi.org/10.1021/jp004440o	journal	June 2001
Electronic Levels of Excess Electrons in Liquid Water Ambrosio, Francesco; Miceli, Giacomo; Pasquarello, Alfredo The Journal of Physical Chemistry Letters, Vol. 8, Issue 9 https://doi.org/10.1021/acs.jpclett.7b00699	journal	April 2017
Importance of self-interaction-error removal in density functional calculations on water cluster anions Vargas, Jorge; Ufondu, Peter; Baruah, Tunna Physical Chemistry Chemical Physics, Vol. 22, Issue 7 https://doi.org/10.1039/C9CP06106A	journal	January 2020
Quantum Dynamics of Photoinduced Electron-Transfer Reactions in Dye−Semiconductor Systems: First-Principles Description and Application to Coumarin 343−TiO ₂ Kondov, Ivan; Čížek, Martin; Benesch, Claudia The Journal of Physical Chemistry C, Vol. 111, Issue 32 https://doi.org/10.1021/jp072217m	journal	July 2007
Nonadiabatic Dynamics of Positive Charge during Photocatalytic Water Splitting on GaN(10-10) Surface: Charge Localization Governs Splitting Efficiency Akimov, Alexey V.; Muckerman, James T.; Prezhdo, Oleg V. Journal of the American Chemical Society, Vol. 135, Issue 23 https://doi.org/10.1021/ja4029395	journal	May 2013
Chemical Dynamics of the First Proton-Coupled Electron Transfer of Water Oxidation on TiO ₂ Anatase Chen, Jia; Li, Ye-Fei; Sit, Patrick Journal of the American Chemical Society, Vol. 135, Issue 50 https://doi.org/10.1021/ja410685m	journal	December 2013
Real-time observation of water radiolysis and hydrated electron formation induced by extreme-ultraviolet pulses Svoboda, Vít; Michiels, Rupert; LaForge, Aaron C. Science Advances, Vol. 6, Issue 3 https://doi.org/10.1126/sciadv.aaz0385	journal	January 2020
Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces Akimov, Alexey V.; Neukirch, Amanda J.; Prezhdo, Oleg V. Chemical Reviews, Vol. 113, Issue 6 https://doi.org/10.1021/cr3004899	journal	December 2012
Effect of the Solvent on the Oxygen Evolution Reaction at the TiO ₂ –Water Interface Gono, Patrick; Ambrosio, Francesco; Pasquarello, Alfredo The Journal of Physical Chemistry C, Vol. 123, Issue 30 https://doi.org/10.1021/acs.jpcc.9b05015	journal	July 2019
Electron Transfer at Oxide Surfaces. The MgO Paradigm: from Defects to Ultrathin Films Pacchioni, Gianfranco; Freund, Hajo Chemical Reviews, Vol. 113, Issue 6 https://doi.org/10.1021/cr3002017	journal	November 2012
Hydration structure of flat and stepped MgO surfaces Ding, Zhutian; Selloni, Annabella The Journal of Chemical Physics, Vol. 154, Issue 11 https://doi.org/10.1063/5.0044700	journal	March 2021
Structure, Kinetics, and Thermodynamics of Water and Its Ions at the Interface with Monoclinic ZrO ₂ Resolved via Ab Initio Molecular Dynamics Yang, Jing; Youssef, Mostafa; Yildiz, Bilge The Journal of Physical Chemistry C, Vol. 125, Issue 28 https://doi.org/10.1021/acs.jpcc.1c02064	journal	July 2021
Facet-dependent trapping and dynamics of excess electrons at anatase TiO2 surfaces and aqueous interfaces Selcuk, Sencer; Selloni, Annabella Nature Materials, Vol. 15, Issue 10 https://doi.org/10.1038/nmat4672	journal	June 2016
Unraveling the Complex Nature of the Hydrated Electron Uhlig, Frank; Marsalek, Ondrej; Jungwirth, Pavel The Journal of Physical Chemistry Letters, Vol. 3, Issue 20 https://doi.org/10.1021/jz301449f	journal	September 2012
Integration of theory and experiment in the modelling of heterogeneous electrocatalysis Hammes-Schiffer, Sharon; Galli, Giulia Nature Energy, Vol. 6, Issue 7 https://doi.org/10.1038/s41560-021-00827-4	journal	June 2021
H ₂ generation at metal oxide particle surfaces under γ-radiation in water McGrady, John; Yamashita, Shinichi; Kano, Sho Journal of Nuclear Science and Technology, Vol. 58, Issue 5 https://doi.org/10.1080/00223131.2020.1847705	journal	December 2020
Theoretical study of the molecular and electronic structure of methanol on a TiO 2 ( 110 ) surface Zhao, Jin; Yang, Jinlong; Petek, Hrvoje Physical Review B, Vol. 80, Issue 23 https://doi.org/10.1103/PhysRevB.80.235416	journal	December 2009
Binding energies, lifetimes and implications of bulk and interface solvated electrons in water Siefermann, Katrin R.; Liu, Yaxing; Lugovoy, Evgeny Nature Chemistry, Vol. 2, Issue 4 https://doi.org/10.1038/nchem.580	journal	March 2010
Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons Yamijala, Sharma S. R. K. C.; Shinde, Ravindra; Wong, Bryan M. Physical Chemistry Chemical Physics, Vol. 22, Issue 13 https://doi.org/10.1039/C9CP06797C	journal	January 2020
Dependence of Molecular Hydrogen Formation in Water on Scavengers of the Precursor to the Hydrated Electron Pastina, Barbara; LaVerne, Jay A.; Pimblott, S. M. The Journal of Physical Chemistry A, Vol. 103, Issue 29 https://doi.org/10.1021/jp991222q	journal	July 1999
Ultrafast Dynamics of Electron Localization and Solvation in Ice Layers on Cu(111) Gahl, C.; Bovensiepen, U.; Frischkorn, C. Physical Review Letters, Vol. 89, Issue 10 https://doi.org/10.1103/PhysRevLett.89.107402	journal	August 2002
Pathway of Photocatalytic Oxygen Evolution on Aqueous TiO ₂ Anatase and Insights into the Different Activities of Anatase and Rutile Li, Ye-Fei; Selloni, Annabella ACS Catalysis, Vol. 6, Issue 7 https://doi.org/10.1021/acscatal.6b01138	journal	June 2016
Water Radiolysis: Influence of Oxide Surfaces on H2 Production under Ionizing Radiation Le Caër, Sophie Water, Vol. 3, Issue 1 https://doi.org/10.3390/w3010235	journal	February 2011
Proton-Coupled Defects Impact O–H Bond Dissociation Free Energies on Metal Oxide Surfaces Warburton, Robert E.; Mayer, James M.; Hammes-Schiffer, Sharon The Journal of Physical Chemistry Letters, Vol. 12, Issue 40 https://doi.org/10.1021/acs.jpclett.1c02837	journal	October 2021
Femtosecond dynamics of solvation at the air/water interface Zimdars, David; Dadap, Jerry I.; Eisenthal, Kenneth B. Chemical Physics Letters, Vol. 301, Issue 1-2 https://doi.org/10.1016/S0009-2614(99)00017-2	journal	February 1999
Interplay between hydrogen bonding and electron solvation on hydrated Ti O 2 ( 110 ) Zhao, Jin; Li, Bin; Jordan, Kenneth D. Physical Review B, Vol. 73, Issue 19 https://doi.org/10.1103/PhysRevB.73.195309	journal	May 2006
Chemical and Electrochemical Electron-Transfer Theory Marcus, R. A. Annual Review of Physical Chemistry, Vol. 15, Issue 1 https://doi.org/10.1146/annurev.pc.15.100164.001103	journal	October 1964
No Hydrogen Bonding between Water and Hydrophilic Single Crystal MgO Surfaces? Adhikari, Narendra M.; Tuladhar, Aashish; Wang, Zheming The Journal of Physical Chemistry C, Vol. 125, Issue 47 https://doi.org/10.1021/acs.jpcc.1c06486	journal	November 2021
Reaction mechanisms for size-dependent H loss in Mg+(H2O)n: solvation controlled electron transfer SiuCurrent address: Technische Univ, Chi-Kit; Liu, Zhi-Feng Physical Chemistry Chemical Physics, Vol. 7, Issue 5 https://doi.org/10.1039/b418787n	journal	January 2005
Ultrafast Electron Dynamics at Ice−Metal Interfaces: Competition between Heterogeneous Electron Transfer and Solvation Stähler, Julia; Gahl, Cornelius; Bovensiepen, Uwe The Journal of Physical Chemistry B, Vol. 110, Issue 19 https://doi.org/10.1021/jp060538c	journal	May 2006
Identifying Trapped Electronic Holes at the Aqueous TiO ₂ Interface Cheng, Jun; VandeVondele, Joost; Sprik, Michiel The Journal of Physical Chemistry C, Vol. 118, Issue 10 https://doi.org/10.1021/jp500769q	journal	March 2014

Similar Records

Pathways for Electron Transfer at MgO–Water Interfaces from Ab Initio Molecular Dynamics

Journal Article · 2022 · Journal of the American Chemical Society · OSTI ID:1994961

Effects of applied voltage on water at a gold electrode interface from ab initio molecular dynamics

Journal Article · 2021 · Chemical Science · OSTI ID:1772519

Structure, dynamics and stability of water/scCO₂/mineral interfaces from ab initio molecular dynamics simulations

Journal Article · 2015 · Scientific Reports · OSTI ID:1225145

Related Subjects

Chemistry

Pathways for Electron Transfer at MgO–Water Interfaces from Ab Initio Molecular Dynamics

Citation Formats

References (55)

Similar Records

Related Subjects