Proton-transfer dynamics in ionized water chains using real-time time-dependent density functional theory

Sharma, Vidushi; Fernández-Serra, Marivi

doi:10.1103/PhysRevResearch.2.043082

Title: Proton-transfer dynamics in ionized water chains using real-time time-dependent density functional theory

Journal Article · Thu Oct 15 00:00:00 EDT 2020 · Physical Review Research

DOI:https://doi.org/10.1103/PhysRevResearch.2.043082· OSTI ID:1675027

; Fernández-Serra, Marivi

In density functional–theoretic studies of photoionized water-based systems, the role of charge localization in proton-transfer dynamics is not well understood. This is due to the inherent complexity in extracting the contributions of coupled electron-nuclear nonadiabatic dynamics in the presence of exchange and correlation functional errors. In this work we address this problem by simulating a model system of ionized linear H-bonded water clusters using real-time time-dependent density functional theory–based Ehrenfest dynamics. Our aim is to understand how self-interaction error in semilocal exchange and correlation functionals affects the probability of proton transfer. In particular, we show that the proton-transfer probability is largely underestimated for short H-bonded chains but becomes comparable to that predicted by hybrid functionals for (H₂O)$$^{+}_{n}$$ chains with n > 3. This is because the formation of hemibonded-type geometries is largely suppressed in extended H-bonded structures. We also show how the degree of localization of the initial photo-hole is connected to the probability of a proton-transfer reaction, as well as to the hole–proton separation. These results are compared to those obtained with adiabatic dynamics where the initial wave function is allowed to relax to the ground state of the ion cluster, explaining why different functionals and dynamical approaches lead to quantitatively different results.

View Journal Article

Cite

Export

Save

Research Organization:: Princeton Univ., NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); National Science Foundation (NSF)

Grant/Contract Number:: AC02-05CH11231; SC0001137; SC0019394; 1531492

OSTI ID:: 1675027

Alternate ID(s):: OSTI ID: 1999132

Journal Information:: Physical Review Research, Journal Name: Physical Review Research Vol. 2 Journal Issue: 4; ISSN 2643-1564

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (59)

Observation of a Zundel-like transition state during proton transfer in aqueous hydroxide solutions Roberts, S. T.; Petersen, P. B.; Ramasesha, K. Proceedings of the National Academy of Sciences, Vol. 106, Issue 36 https://doi.org/10.1073/pnas.0901571106	journal	July 2009
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Nonadiabatic dissociation dynamics in H2O: Competition between rotationally and nonrotationally mediated pathways Yuan, K.; Cheng, Y.; Cheng, L. Proceedings of the National Academy of Sciences, Vol. 105, Issue 49 https://doi.org/10.1073/pnas.0807719105	journal	December 2008
Electronic Structure of the Water Dimer Cation Pieniazek, Piotr A.; VandeVondele, Joost; Jungwirth, Pavel The Journal of Physical Chemistry A, Vol. 112, Issue 27 https://doi.org/10.1021/jp802140c	journal	July 2008
Conservation of the pure adiabatic state in Ehrenfest dynamics of the photoisomerization of molecules Miyamoto, Yoshiyuki; Tateyama, Yoshitaka; Oyama, Norihisa Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep18220	journal	December 2015
Free energy of proton transfer at the water–TiO ₂ interface from ab initio deep potential molecular dynamics Calegari Andrade, Marcos F.; Ko, Hsin-Yu; Zhang, Linfeng Chemical Science, Vol. 11, Issue 9 https://doi.org/10.1039/C9SC05116C	journal	January 2020
Competition between proton transfer and intermolecular Coulombic decay in water Richter, Clemens; Hollas, Daniel; Saak, Clara-Magdalena Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-07501-6	journal	November 2018
Quantum‐classical molecular dynamics as an approximation to full quantum dynamics Bornemann, Folkmar A.; Nettesheim, Peter; Schütte, Christof The Journal of Chemical Physics, Vol. 105, Issue 3 https://doi.org/10.1063/1.471952	journal	July 1996
Size-dependent error of the density functional theory ionization potential in vacuum and solution Sosa Vazquez, Xochitl A.; Isborn, Christine M. The Journal of Chemical Physics, Vol. 143, Issue 24 https://doi.org/10.1063/1.4937417	journal	December 2015
Structure and Bonding in Ionized Water Clusters Do, Hainam; Besley, Nicholas A. The Journal of Physical Chemistry A, Vol. 117, Issue 25 https://doi.org/10.1021/jp405052g	journal	June 2013
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
Reaction selectivity in an ionized water dimer: nonadiabatic ab initio dynamics simulations Svoboda, Ondřej; Hollas, Daniel; Ončák, Milan Physical Chemistry Chemical Physics, Vol. 15, Issue 27 https://doi.org/10.1039/c3cp51440d	journal	January 2013
Site dependent reactivity of Pt single atoms on anatase TiO ₂ (101) in an aqueous environment Wen, Bo; Yin, Wen-Jin; Selloni, Annabella Physical Chemistry Chemical Physics, Vol. 22, Issue 19 https://doi.org/10.1039/C9CP05097C	journal	January 2020
Photochemistry of the Water Molecule: Adiabatic versus Nonadiabatic Dynamics Yuan, Kaijun; Dixon, Richard N.; Yang, Xueming Accounts of Chemical Research, Vol. 44, Issue 5 https://doi.org/10.1021/ar100153g	journal	May 2011
Effect of hydrogen bond cooperativity on the behavior of water Stokely, K.; Mazza, M. G.; Stanley, H. E. Proceedings of the National Academy of Sciences, Vol. 107, Issue 4 https://doi.org/10.1073/pnas.0912756107	journal	January 2010
Mixing quantum and classical mechanics Prezhdo, Oleg V.; Kisil, Vladimir V. Physical Review A, Vol. 56, Issue 1 https://doi.org/10.1103/PhysRevA.56.162	journal	July 1997
Self-Interaction Error in Density Functional Theory: An Appraisal Bao, Junwei Lucas; Gagliardi, Laura; Truhlar, Donald G. The Journal of Physical Chemistry Letters, Vol. 9, Issue 9 https://doi.org/10.1021/acs.jpclett.8b00242	journal	April 2018
Mechanism of Photocatalytic Water Splitting in TiO ₂ . Reaction of Water with Photoholes, Importance of Charge Carrier Dynamics, and Evidence for Four-Hole Chemistry Tang, Junwang; Durrant, James R.; Klug, David R. Journal of the American Chemical Society, Vol. 130, Issue 42 https://doi.org/10.1021/ja8034637	journal	October 2008
Hydrogen-Bond Dynamics of Water at the Interface with InP/GaP(001) and the Implications for Photoelectrochemistry Wood, Brandon C.; Schwegler, Eric; Choi, Woon Ih Journal of the American Chemical Society, Vol. 135, Issue 42 https://doi.org/10.1021/ja403850s	journal	October 2013
Identification of Reactive Species in Photoexcited Nanocrystalline TiO ₂ Films by Wide-Wavelength-Range (400−2500 nm) Transient Absorption Spectroscopy Yoshihara, Toshitada; Katoh, Ryuzi; Furube, Akihiro The Journal of Physical Chemistry B, Vol. 108, Issue 12 https://doi.org/10.1021/jp031305d	journal	March 2004
Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+ Ruzsinszky, Adrienn; Perdew, John P.; Csonka, Gábor I. The Journal of Chemical Physics, Vol. 126, Issue 10 https://doi.org/10.1063/1.2566637	journal	March 2007
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Valiev, M.; Bylaska, E. J.; Govind, N. Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489 https://doi.org/10.1016/j.cpc.2010.04.018	journal	September 2010
Water-induced formation of an alkali-ion dimer in cryptomelane nanorods Cheng, Shaobo; Sharma, Vidushi; Poyraz, Altug S. Chemical Science, Vol. 11, Issue 19 https://doi.org/10.1039/D0SC01517B	journal	January 2020
Different flavors of nonadiabatic molecular dynamics Agostini, Federica; Curchod, Basile F. E. Wiley Interdisciplinary Reviews: Computational Molecular Science https://doi.org/10.1002/wcms.1417	journal	April 2019
Structure and Reactivity of Water Layers on Defect-Free and Defective Anatase TiO 2 (101) Surfaces Tilocca, Antonio; Selloni, Annabella The Journal of Physical Chemistry B, Vol. 108, Issue 15 https://doi.org/10.1021/jp037685k	journal	April 2004
Ab initio Ehrenfest dynamics Li, Xiaosong; Tully, John C.; Schlegel, H. Bernhard The Journal of Chemical Physics, Vol. 123, Issue 8 https://doi.org/10.1063/1.2008258	journal	August 2005
Smoothing and Differentiation of Data by Simplified Least Squares Procedures. Savitzky, Abraham.; Golay, M. J. E. Analytical Chemistry, Vol. 36, Issue 8 https://doi.org/10.1021/ac60214a047	journal	July 1964
Efficient pseudopotentials for plane-wave calculations Troullier, N.; Martins, José Luriaas Physical Review B, Vol. 43, Issue 3 https://doi.org/10.1103/PhysRevB.43.1993	journal	January 1991
A Historic Collaboration Savitzky, Abraham Analytical Chemistry, Vol. 61, Issue 15 https://doi.org/10.1021/ac00190a744	journal	August 1989
CCSDTQ Optimized Geometry of Water Dimer Lane, Joseph R. Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct300832f	journal	November 2012
Water adsorption, dissociation and oxidation on SrTiO ₃ and ferroelectric surfaces revealed by ambient pressure X-ray photoelectron spectroscopy Domingo, Neus; Pach, Elzbieta; Cordero-Edwards, Kumara Physical Chemistry Chemical Physics, Vol. 21, Issue 9 https://doi.org/10.1039/C8CP07632D	journal	January 2019
Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory Curchod, Basile F. E.; Rothlisberger, Ursula; Tavernelli, Ivano ChemPhysChem, Vol. 14, Issue 7 https://doi.org/10.1002/cphc.201200941	journal	April 2013
Attosecond Charge Migration with TDDFT: Accurate Dynamics from a Well-Defined Initial State Bruner, Adam; Hernandez, Samuel; Mauger, François The Journal of Physical Chemistry Letters, Vol. 8, Issue 17 https://doi.org/10.1021/acs.jpclett.7b01652	journal	August 2017
Partial Dissociation of Water Molecules in the ( $3 \times 2$ ) Water Monolayer Deposited on the MgO (100) Surface Giordano, Livia; Goniakowski, Jacek; Suzanne, Jean Physical Review Letters, Vol. 81, Issue 6 https://doi.org/10.1103/PhysRevLett.81.1271	journal	August 1998
Challenges for Density Functional Theory Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr200107z	journal	December 2011
Hemibonding between Water Cation and Water Chipman, Daniel M. The Journal of Physical Chemistry A, Vol. 120, Issue 48 https://doi.org/10.1021/acs.jpca.6b09905	journal	November 2016
Assessment of Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) in Radiation Chemistry: Ionized Water Dimer Chalabala, Jan; Uhlig, Frank; Slavíček, Petr The Journal of Physical Chemistry A, Vol. 122, Issue 12 https://doi.org/10.1021/acs.jpca.8b01259	journal	March 2018
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao Physical Review Letters, Vol. 100, Issue 14 https://doi.org/10.1103/PhysRevLett.100.146401	journal	April 2008
Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear? Lundberg, Marcus; Siegbahn, Per E. M. The Journal of Chemical Physics, Vol. 122, Issue 22 https://doi.org/10.1063/1.1926277	journal	June 2005
Water Dissociation at the GaN(101̅0) Surface: Structure, Dynamics and Surface Acidity Wang, Jue; Pedroza, Luana S.; Poissier, Adrien The Journal of Physical Chemistry C, Vol. 116, Issue 27 https://doi.org/10.1021/jp302793s	journal	June 2012
Photocatalytic Water Oxidation at the GaN (101̅0)−Water Interface Shen, Xiao; Small, Yolanda A.; Wang, Jue The Journal of Physical Chemistry C, Vol. 114, Issue 32 https://doi.org/10.1021/jp102958s	journal	July 2010
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Chasing charge localization and chemical reactivity following photoionization in liquid water Marsalek, Ondrej; Elles, Christopher G.; Pieniazek, Piotr A. The Journal of Chemical Physics, Vol. 135, Issue 22 https://doi.org/10.1063/1.3664746	journal	December 2011
Structure and Energetics of Water Adsorbed at ${TiO}_{2}$ Anatase $101$ and $001$ Surfaces Vittadini, A.; Selloni, A.; Rotzinger, F. P. Physical Review Letters, Vol. 81, Issue 14 https://doi.org/10.1103/PhysRevLett.81.2954	journal	October 1998
The Failure of Generalized Gradient Approximations (GGAs) and Meta-GGAs for the Two-Center Three-Electron Bonds in He ₂ ⁺ , (H ₂ O) ₂ ⁺ , and (NH ₃ ) ₂ ⁺ Grüning, M.; Gritsenko, O. V.; van Gisbergen, S. J. A. The Journal of Physical Chemistry A, Vol. 105, Issue 40 https://doi.org/10.1021/jp011239k	journal	October 2001
Catalytic Proton Dynamics at the Water/Solid Interface of Ceria-Supported Pt Clusters Farnesi Camellone, Matteo; Negreiros Ribeiro, Fabio; Szabová, Lucie Journal of the American Chemical Society, Vol. 138, Issue 36 https://doi.org/10.1021/jacs.6b03446	journal	August 2016
Charge transfer in time-dependent density functional theory Maitra, Neepa T. Journal of Physics: Condensed Matter, Vol. 29, Issue 42 https://doi.org/10.1088/1361-648X/aa836e	journal	September 2017
Self-interaction error overbinds water clusters but cancels in structural energy differences Sharkas, Kamal; Wagle, Kamal; Santra, Biswajit Proceedings of the National Academy of Sciences, Vol. 117, Issue 21 https://doi.org/10.1073/pnas.1921258117	journal	May 2020
Propagators for the time-dependent Kohn–Sham equations Castro, Alberto; Marques, Miguel A. L.; Rubio, Angel The Journal of Chemical Physics, Vol. 121, Issue 8 https://doi.org/10.1063/1.1774980	journal	August 2004
How Water’s Properties Are Encoded in Its Molecular Structure and Energies Brini, Emiliano; Fennell, Christopher J.; Fernandez-Serra, Marivi Chemical Reviews, Vol. 117, Issue 19 https://doi.org/10.1021/acs.chemrev.7b00259	journal	September 2017
Proton-Transfer Mechanisms at the Water–ZnO Interface: The Role of Presolvation Quaranta, Vanessa; Hellström, Matti; Behler, Jörg The Journal of Physical Chemistry Letters, Vol. 8, Issue 7 https://doi.org/10.1021/acs.jpclett.7b00358	journal	March 2017
Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations Li, Chen; Zheng, Xiao; Su, Neil Qiang National Science Review, Vol. 5, Issue 2 https://doi.org/10.1093/nsr/nwx111	journal	September 2017
Rationale for mixing exact exchange with density functional approximations Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985 https://doi.org/10.1063/1.472933	journal	December 1996
Bemerkung �ber die angen�herte G�ltigkeit der klassischen Mechanik innerhalb der Quantenmechanik Ehrenfest, P. Zeitschrift f�r Physik, Vol. 45, Issue 7-8 https://doi.org/10.1007/BF01329203	journal	July 1927
Ground State of the (H ₂ O) ₂ ⁺ Radical Cation: DFT versus Post-Hartree−Fock Methods Sodupe, Mariona; Bertran, Juan; Rodríguez-Santiago, Luis The Journal of Physical Chemistry A, Vol. 103, Issue 1 https://doi.org/10.1021/jp983195u	journal	January 1999
Molecular dynamics with electronic transitions Tully, John C. The Journal of Chemical Physics, Vol. 93, Issue 2 https://doi.org/10.1063/1.459170	journal	July 1990
What Is a Savitzky-Golay Filter? [Lecture Notes] Schafer, Ronald IEEE Signal Processing Magazine, Vol. 28, Issue 4 https://doi.org/10.1109/MSP.2011.941097	journal	July 2011
Mechanism of photocatalytic water oxidation on small TiO ₂ nanoparticles Muuronen, Mikko; Parker, Shane M.; Berardo, Enrico Chemical Science, Vol. 8, Issue 3 https://doi.org/10.1039/C6SC04378J	journal	January 2017
Water Revisited Stillinger, F. H. Science, Vol. 209, Issue 4455 https://doi.org/10.1126/science.209.4455.451	journal	July 1980

Similar Records

Photoinduced non-adiabatic energy transfer pathways in dendrimer building blocks

Journal Article · Mon Mar 25 00:00:00 EDT 2019 · Journal of Chemical Physics · OSTI ID:1675027

Freixas, Victor M.; Ondarse-Alvarez, Daneilis; Tretiak, Sergei; +3 more

Self-interaction effects on charge-transfer collisions

Journal Article · Thu Apr 27 00:00:00 EDT 2017 · Physical Review A · OSTI ID:1675027

Quashie, Edwin E.; Saha, Bidhan C.; Andrade, Xavier; +1 more

Highly accurate and constrained density functional obtained with differentiable programming

Journal Article · Tue Oct 12 00:00:00 EDT 2021 · Physical Review. B · OSTI ID:1675027

Dick, Sebastian; Fernandez-Serra, Marivi

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Chemical bonding
Electronic structure
First-principles calculations
Density functional theory
Molecular dynamics

Title: Proton-transfer dynamics in ionized water chains using real-time time-dependent density functional theory

Citation Formats

References (59)

Similar Records

Related Subjects