CO Adsorbate Promotes Polaron Photoactivity on the Reduced Rutile TiO 2 (110) Surface
Abstract
Polarons play a major role in determining the chemical properties of transitionmetal oxides. Recent experiments show that adsorbates can attract inner polarons to surface sites. These findings require an atomistic understanding of the adsorbate influence on polaron dynamics and lifetime. We consider reduced rutile TiO2(110) with an oxygen vacancy as a prototypical surface and a CO molecule as a classic probe and perform ab initio adiabatic molecular dynamics, time-domain density functional theory, and nonadiabatic molecular dynamics simulations. The simulations show that subsurface polarons have little influence on CO adsorption and CO can desorb easily. On the contrary, surface polarons strongly enhance CO adsorption. At the same time, the adsorbed CO attracts polarons to the surface, allowing them to participate in catalytic processes with CO. The CO interaction with polarons changes their orbital origin, suppresses polaron hopping, and stabilizes them at surface sites. Partial delocalization of polarons onto CO decouples them from free holes, decreasing the nonadiabatic coupling and shortening the quantum coherence time, thereby reducing charge recombination. The calculations demonstrate that CO prefers to adsorb at the next-nearest-neighbor five-coordinated Ti3+ surface electron polaron sites. The reported results provide a fundamental understanding of the influence of electron polarons on the initialmore »
- Authors:
-
[1];
[1];
[2]
- College of Chemistry, Key Laboratory of Theoretical and Computational Photochemistry of Ministry of Education, Beijing Normal University, Beijing 100875, P.R. China
- Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States
- Publication Date:
- Research Org.:
- Beijing Normal Univ. (China)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1837785
- Alternate Identifier(s):
- OSTI ID: 1841680
- Grant/Contract Number:
- SC0014429
- Resource Type:
- Published Article
- Journal Name:
- JACS Au
- Additional Journal Information:
- Journal Name: JACS Au Journal Volume: 2 Journal Issue: 1; Journal ID: ISSN 2691-3704
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; TiO2; polaron; adsorbate−polaron interaction; electron−hole recombination; nonadiabatic molecular dynamics; time-dependent density functional theory; oxides; adsorption; molecules; electrical energy
Citation Formats
Cheng, Cheng, Zhu, Yonghao, Fang, Wei-Hai, Long, Run, and Prezhdo, Oleg V. CO Adsorbate Promotes Polaron Photoactivity on the Reduced Rutile TiO 2 (110) Surface. United States: N. p., 2021.
Web. doi:10.1021/jacsau.1c00508.
Cheng, Cheng, Zhu, Yonghao, Fang, Wei-Hai, Long, Run, & Prezhdo, Oleg V. CO Adsorbate Promotes Polaron Photoactivity on the Reduced Rutile TiO 2 (110) Surface. United States. https://doi.org/10.1021/jacsau.1c00508
Cheng, Cheng, Zhu, Yonghao, Fang, Wei-Hai, Long, Run, and Prezhdo, Oleg V. Thu .
"CO Adsorbate Promotes Polaron Photoactivity on the Reduced Rutile TiO 2 (110) Surface". United States. https://doi.org/10.1021/jacsau.1c00508.
@article{osti_1837785,
title = {CO Adsorbate Promotes Polaron Photoactivity on the Reduced Rutile TiO 2 (110) Surface},
author = {Cheng, Cheng and Zhu, Yonghao and Fang, Wei-Hai and Long, Run and Prezhdo, Oleg V.},
abstractNote = {Polarons play a major role in determining the chemical properties of transitionmetal oxides. Recent experiments show that adsorbates can attract inner polarons to surface sites. These findings require an atomistic understanding of the adsorbate influence on polaron dynamics and lifetime. We consider reduced rutile TiO2(110) with an oxygen vacancy as a prototypical surface and a CO molecule as a classic probe and perform ab initio adiabatic molecular dynamics, time-domain density functional theory, and nonadiabatic molecular dynamics simulations. The simulations show that subsurface polarons have little influence on CO adsorption and CO can desorb easily. On the contrary, surface polarons strongly enhance CO adsorption. At the same time, the adsorbed CO attracts polarons to the surface, allowing them to participate in catalytic processes with CO. The CO interaction with polarons changes their orbital origin, suppresses polaron hopping, and stabilizes them at surface sites. Partial delocalization of polarons onto CO decouples them from free holes, decreasing the nonadiabatic coupling and shortening the quantum coherence time, thereby reducing charge recombination. The calculations demonstrate that CO prefers to adsorb at the next-nearest-neighbor five-coordinated Ti3+ surface electron polaron sites. The reported results provide a fundamental understanding of the influence of electron polarons on the initial stage of reactant adsorption and the effect of the adsorbate–polaron interaction on the polaron dynamics and lifetime. The study demonstrates how charge and polaron properties can be controlled by adsorbed species, allowing one to design high-performance transition-metal oxide catalysts.},
doi = {10.1021/jacsau.1c00508},
journal = {JACS Au},
number = 1,
volume = 2,
place = {United States},
year = {Thu Dec 30 00:00:00 EST 2021},
month = {Thu Dec 30 00:00:00 EST 2021}
}
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Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Effect of Nature and Location of Defects on Bandgap Narrowing in Black TiO 2 Nanoparticles
journal, April 2012
- Naldoni, Alberto; Allieta, Mattia; Santangelo, Saveria
- Journal of the American Chemical Society, Vol. 134, Issue 18
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
Delocalized Impurity Phonon Induced Electron–Hole Recombination in Doped Semiconductors
journal, February 2018
- Zhang, Lili; Zheng, Qijing; Xie, Yu
- Nano Letters, Vol. 18, Issue 3
A DFT+U description of oxygen vacancies at the TiO2 rutile (110) surface
journal, November 2007
- Morgan, Benjamin J.; Watson, Graeme W.
- Surface Science, Vol. 601, Issue 21
Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics
journal, October 2005
- Craig, Colleen F.; Duncan, Walter R.; Prezhdo, Oleg V.
- Physical Review Letters, Vol. 95, Issue 16
Identifying an O 2 Supply Pathway in CO Oxidation on Au/TiO 2 (110): A Density Functional Theory Study on the Intrinsic Role of Water
journal, March 2006
- Liu, L. M.; McAllister, B.; Ye, H. Q.
- Journal of the American Chemical Society, Vol. 128, Issue 12
Mixed quantum-classical equilibrium
journal, March 2005
- Parandekar, Priya V.; Tully, John C.
- The Journal of Chemical Physics, Vol. 122, Issue 9
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995
- Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J.
- Physical Review B, Vol. 52, Issue 8
Phonons and defects in semiconductors and nanostructures: Phonon trapping, phonon scattering, and heat flow at heterojunctions
journal, January 2014
- Estreicher, S. K.; Gibbons, T. M.; Kang, By.
- Journal of Applied Physics, Vol. 115, Issue 1
Superoxide/Peroxide Chemistry Extends Charge Carriers’ Lifetime but Undermines Chemical Stability of CH 3 NH 3 PbI 3 Exposed to Oxygen: Time-Domain ab Initio Analysis
journal, March 2019
- He, Jinlu; Fang, Wei-Hai; Long, Run
- Journal of the American Chemical Society, Vol. 141, Issue 14
Covalent Linking Greatly Enhances Photoinduced Electron Transfer in Fullerene-Quantum Dot Nanocomposites: Time-Domain Ab Initio Study
journal, December 2012
- Chaban, Vitaly V.; Prezhdo, Victor V.; Prezhdo, Oleg V.
- The Journal of Physical Chemistry Letters, Vol. 4, Issue 1
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15
Probing Nonequilibrium Dynamics of Photoexcited Polarons on a Metal-Oxide Surface with Atomic Precision
journal, May 2020
- Guo, Chaoyu; Meng, Xiangzhi; Fu, Huixia
- Physical Review Letters, Vol. 124, Issue 20
Effect of the damping function in dispersion corrected density functional theory
journal, March 2011
- Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
- Journal of Computational Chemistry, Vol. 32, Issue 7
Probing Photocatalytic Nitrogen Reduction to Ammonia with Water on the Rutile TiO 2 (110) Surface by First-Principles Calculations
journal, August 2019
- Xie, Xiao-Ying; Xiao, Pin; Fang, Wei-Hai
- ACS Catalysis, Vol. 9, Issue 10
Ultrafast Dynamics of Photongenerated Holes at a CH 3 OH/TiO 2 Rutile Interface
journal, October 2016
- Chu, Weibin; Saidi, Wissam A.; Zheng, Qijing
- Journal of the American Chemical Society, Vol. 138, Issue 41
Impact of Oxygen Vacancy Occupancy on Charge Carrier Dynamics in BiVO 4 Photoanodes
journal, October 2019
- Selim, Shababa; Pastor, Ernest; García-Tecedor, Miguel
- Journal of the American Chemical Society, Vol. 141, Issue 47
What Are the Adsorption Sites for CO on the Reduced TiO 2 (110)-1 × 1 Surface?
journal, May 2009
- Zhao, Yan; Wang, Zhuo; Cui, Xuefeng
- Journal of the American Chemical Society, Vol. 131, Issue 23
Charge Separation and Recombination in Two-Dimensional MoS 2 /WS 2 : Time-Domain ab Initio Modeling
journal, November 2016
- Li, Linqiu; Long, Run; Prezhdo, Oleg V.
- Chemistry of Materials, Vol. 29, Issue 6
Elucidation of Active Sites in Aldol Condensation of Acetone over Single-Facet Dominant Anatase TiO 2 (101) and (001) Catalysts
journal, December 2020
- Lin, Fan; Wang, Huamin; Zhao, Yuntao
- JACS Au, Vol. 1, Issue 1
Unlocking the Catalytic Potential of TiO 2 -Supported Pt Single Atoms for the Reverse Water–Gas Shift Reaction by Altering Their Chemical Environment
journal, June 2021
- Chen, Linxiao; Unocic, Raymond R.; Hoffman, Adam S.
- JACS Au, Vol. 1, Issue 7
Defect States at the Surface Probed by Resonant Photoelectron Diffraction
journal, February 2008
- Krüger, P.; Bourgeois, S.; Domenichini, B.
- Physical Review Letters, Vol. 100, Issue 5
Catalytic Role of Metal Oxides in Gold-Based Catalysts: A First Principles Study of CO Oxidation on Supported Au
journal, December 2003
- Liu, Zhi-Pan; Gong, Xue-Qing; Kohanoff, Jorge
- Physical Review Letters, Vol. 91, Issue 26
Quantum dynamics origin of high photocatalytic activity of mixed-phase anatase/rutile TiO 2
journal, July 2020
- Wei, Yaqing; Tokina, Marina V.; Benderskii, Alexander V.
- The Journal of Chemical Physics, Vol. 153, Issue 4
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Electron traps and their effect on the surface chemistry of TiO2(110)
journal, January 2010
- Papageorgiou, A. C.; Beglitis, N. S.; Pang, C. L.
- Proceedings of the National Academy of Sciences, Vol. 107, Issue 6
Limitation of Fermi level shifts by polaron defect states in hematite photoelectrodes
journal, October 2018
- Lohaus, Christian; Klein, Andreas; Jaegermann, Wolfram
- Nature Communications, Vol. 9, Issue 1
Formation and dynamics of small polarons on the rutile (110) surface
journal, July 2018
- Reticcioli, Michele; Setvin, Martin; Schmid, Michael
- Physical Review B, Vol. 98, Issue 4
TiO2 photocatalysis and related surface phenomena
journal, December 2008
- Fujishima, A.; Zhang, X.; Tryk, D.
- Surface Science Reports, Vol. 63, Issue 12
Defective TiO 2 for photocatalytic CO 2 conversion to fuels and chemicals
journal, January 2021
- Rawool, Sushma A.; Yadav, Kishan K.; Polshettiwar, Vivek
- Chemical Science, Vol. 12, Issue 12
Determination of electron and hole lifetimes of rutile and anatase TiO 2 single crystals
journal, September 2012
- Yamada, Yasuhiro; Kanemitsu, Yoshihiko
- Applied Physics Letters, Vol. 101, Issue 13
Direct View at Excess Electrons in Rutile and Anatase
journal, August 2014
- Setvin, Martin; Franchini, Cesare; Hao, Xianfeng
- Physical Review Letters, Vol. 113, Issue 8
Water Splitting with a Single-Atom Cu/TiO 2 Photocatalyst: Atomistic Origin of High Efficiency and Proposed Enhancement by Spin Selection
journal, April 2021
- Cheng, Cheng; Fang, Wei-Hai; Long, Run
- JACS Au, Vol. 1, Issue 5
Grain Boundary Facilitates Photocatalytic Reaction in Rutile TiO 2 Despite Fast Charge Recombination: A Time-Domain ab Initio Analysis
journal, September 2018
- Wei, Yaqing; Zhou, Zhaohui; Fang, Wei-Hai
- The Journal of Physical Chemistry Letters, Vol. 9, Issue 19
Concentric Approximation for Fast and Accurate Numerical Evaluation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials
journal, March 2021
- Chu, Weibin; Prezhdo, Oleg V.
- The Journal of Physical Chemistry Letters, Vol. 12, Issue 12
CO Oxidation at Rutile TiO 2 (110): Role of Oxygen Vacancies and Titanium Interstitials
journal, February 2015
- Yu, Yan-Yan; Gong, Xue-Qing
- ACS Catalysis, Vol. 5, Issue 4
CO 2 Photoreduction on Metal Oxide Surface Is Driven by Transient Capture of Hot Electrons: Ab Initio Quantum Dynamics Simulation
journal, January 2020
- Chu, Weibin; Zheng, Qijing; Prezhdo, Oleg V.
- Journal of the American Chemical Society, Vol. 142, Issue 6
Time-Dependent Density Functional Theory
journal, June 2004
- Marques, M. A. L.; Gross, E. K. U.
- Annual Review of Physical Chemistry, Vol. 55, Issue 1
Interplay between Adsorbates and Polarons: CO on Rutile TiO 2 ( 110 )
journal, January 2019
- Reticcioli, Michele; Sokolović, Igor; Schmid, Michael
- Physical Review Letters, Vol. 122, Issue 1
Photoinduced Dynamics of Charge Carriers in Metal Halide Perovskites from an Atomistic Perspective
journal, July 2020
- Qiao, Lu; Fang, Wei-Hai; Long, Run
- The Journal of Physical Chemistry Letters, Vol. 11, Issue 17
Self-Doped Ti 3+ Enhanced Photocatalyst for Hydrogen Production under Visible Light
journal, September 2010
- Zuo, Fan; Wang, Le; Wu, Tao
- Journal of the American Chemical Society, Vol. 132, Issue 34
Water Oxidation and Electron Extraction Kinetics in Nanostructured Tungsten Trioxide Photoanodes
journal, October 2018
- Corby, Sacha; Francàs, Laia; Selim, Shababa
- Journal of the American Chemical Society, Vol. 140, Issue 47
Vibrational modes of CO adsorbed on disordered copper films
journal, December 1991
- Akemann, W.; Otto, A.
- Journal of Raman Spectroscopy, Vol. 22, Issue 12
Regarding the validity of the time-dependent Kohn–Sham approach for electron-nuclear dynamics via trajectory surface hopping
journal, January 2011
- Fischer, Sean A.; Habenicht, Bradley F.; Madrid, Angeline B.
- The Journal of Chemical Physics, Vol. 134, Issue 2
Adsorption and Photodesorption of CO from Charged Point Defects on TiO 2 (110)
journal, September 2017
- Mu, Rentao; Dahal, Arjun; Wang, Zhi-Tao
- The Journal of Physical Chemistry Letters, Vol. 8, Issue 18
Persistent Electronic Coherence Despite Rapid Loss of Electron–Nuclear Correlation
journal, November 2013
- Akimov, Alexey V.; Prezhdo, Oleg V.
- The Journal of Physical Chemistry Letters, Vol. 4, Issue 22
Photochemistry of Plasmonic Titanium Nitride Nanocrystals
journal, August 2019
- Barragan, Alejandro Alvarez; Hanukovich, Sergei; Bozhilov, Krassimir
- The Journal of Physical Chemistry C, Vol. 123, Issue 35
Photo-induced Charge Separation across the Graphene–TiO 2 Interface Is Faster than Energy Losses: A Time-Domain ab Initio Analysis
journal, August 2012
- Long, Run; English, Niall J.; Prezhdo, Oleg V.
- Journal of the American Chemical Society, Vol. 134, Issue 34
Donor–Acceptor Interaction Determines the Mechanism of Photoinduced Electron Injection from Graphene Quantum Dots into TiO 2 : π-Stacking Supersedes Covalent Bonding
journal, February 2017
- Long, Run; Casanova, David; Fang, Wei-Hai
- Journal of the American Chemical Society, Vol. 139, Issue 7
Polaron-Adsorbate Coupling at the TiO 2 (110)-Carboxylate Interface
journal, April 2021
- Tanner, Alex J.; Wen, Bo; Ontaneda, Jorge
- The Journal of Physical Chemistry Letters, Vol. 12, Issue 14
Controlling Charge Carrier Trapping and Recombination in BiVO 4 with the Oxygen Vacancy Oxidation State
journal, April 2021
- Cheng, Cheng; Fang, Qiu; Fernandez-Alberti, S.
- The Journal of Physical Chemistry Letters, Vol. 12, Issue 14
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011
- Momma, Koichi; Izumi, Fujio
- Journal of Applied Crystallography, Vol. 44, Issue 6
Decoherence-induced surface hopping
journal, December 2012
- Jaeger, Heather M.; Fischer, Sean; Prezhdo, Oleg V.
- The Journal of Chemical Physics, Vol. 137, Issue 22
A Simple Phase Correction Makes a Big Difference in Nonadiabatic Molecular Dynamics
journal, September 2018
- Akimov, Alexey V.
- The Journal of Physical Chemistry Letters, Vol. 9, Issue 20
Elucidating the Defect-Induced Changes in the Photocatalytic Activity of TiO 2
journal, May 2020
- Wagstaffe, Michael; Noei, Heshmat; Stierle, Andreas
- The Journal of Physical Chemistry C, Vol. 124, Issue 23
Hydrothermal synthesis of nanosized anatase and rutile TiO2 using amorphous phase TiO2
journal, January 2001
- Yin, Hengbo; Wada, Yuji; Kitamura, Takayuki
- Journal of Materials Chemistry, Vol. 11, Issue 6
Control of Charge Carriers Trapping and Relaxation in Hematite by Oxygen Vacancy Charge: Ab Initio Non-adiabatic Molecular Dynamics
journal, May 2017
- Zhou, Zhaohui; Liu, Jin; Long, Run
- Journal of the American Chemical Society, Vol. 139, Issue 19
Oxidation Notably Accelerates Nonradiative Electron–Hole Recombination in MoS 2 by Different Mechanisms: Time-Domain Ab Initio Analysis
journal, April 2020
- Wang, Xiaoli; Long, Run
- The Journal of Physical Chemistry Letters, Vol. 11, Issue 10
Excitation-wavelength-dependent small polaron trapping of photoexcited carriers in α-Fe2O3
journal, July 2017
- Carneiro, Lucas M.; Cushing, Scott K.; Liu, Chong
- Nature Materials, Vol. 16, Issue 8
Transition metal atoms pathways on rutile TiO 2 (110) surface: Distribution of Ti 3+ states and evidence of enhanced peripheral charge accumulation
journal, April 2013
- Cai, Yongqing; Bai, Zhaoqiang; Chintalapati, Sandhya
- The Journal of Chemical Physics, Vol. 138, Issue 15
Band positions of Rutile surfaces and the possibility of water splitting
journal, November 2017
- Esch, Tobit R.; Bredow, Thomas
- Surface Science, Vol. 665
Unraveling CO adsorption on model single-atom catalysts
journal, January 2021
- Hulva, Jan; Meier, Matthias; Bliem, Roland
- Science, Vol. 371, Issue 6527
Structural Evolution and Dynamics of an In 2 O 3 Catalyst for CO 2 Hydrogenation to Methanol: An Operando XAS-XRD and In Situ TEM Study
journal, July 2019
- Tsoukalou, Athanasia; Abdala, Paula M.; Stoian, Dragos
- Journal of the American Chemical Society, Vol. 141, Issue 34
Scenarios of polaron-involved molecular adsorption on reduced TiO2(110) surfaces
journal, July 2017
- Cao, Yunjun; Yu, Min; Qi, Shandong
- Scientific Reports, Vol. 7, Issue 1
Electronic structure and photoabsorption of Ti 3+ ions in reduced anatase and rutile TiO 2
journal, January 2018
- Wen, Bo; Hao, Qunqing; Yin, Wen-Jin
- Physical Chemistry Chemical Physics, Vol. 20, Issue 26
Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction
journal, January 2014
- Akimov, Alexey V.; Prezhdo, Oleg V.
- Journal of Chemical Theory and Computation, Vol. 10, Issue 2
Water-Hydrogen-Polaron Coupling at Anatase TiO 2 (101) Surfaces: A Hybrid Density Functional Theory Study
journal, April 2020
- Zhu, Ya-Nan; Teobaldi, Gilberto; Liu, Li-Min
- The Journal of Physical Chemistry Letters, Vol. 11, Issue 11
Charge Localization Induced by Nanopore Defects in Monolayer Black Phosphorus for Suppressing Nonradiative Electron-Hole Recombination through Time-Domain Simulation
journal, January 2020
- Lu, Haoran; Wei, Yaqing; Long, Run
- Acta Physico Chimica Sinica, Vol. 0, Issue 0
Visualization of Water-Induced Surface Segregation of Polarons on Rutile TiO 2 (110)
journal, August 2018
- Yim, Chi M.; Chen, Ji; Zhang, Yu
- The Journal of Physical Chemistry Letters, Vol. 9, Issue 17
Extending Carrier Lifetimes in Lead Halide Perovskites with Alkali Metals by Passivating and Eliminating Halide Interstitial Defects
journal, February 2020
- Qiao, Lu; Fang, Wei‐Hai; Long, Run
- Angewandte Chemie International Edition, Vol. 59, Issue 12
Transition Metal Oxides as Electrocatalysts for the Oxygen Evolution Reaction in Alkaline Solutions: An Application-Inspired Renaissance
journal, May 2018
- Song, Fang; Bai, Lichen; Moysiadou, Aliki
- Journal of the American Chemical Society, Vol. 140, Issue 25
Intrinsic small polarons in rutile TiO
journal, March 2013
- Yang, Shan; Brant, A. T.; Giles, N. C.
- Physical Review B, Vol. 87, Issue 12
Weak Donor–Acceptor Interaction and Interface Polarization Define Photoexcitation Dynamics in the MoS 2 /TiO 2 Composite: Time-Domain Ab Initio Simulation
journal, June 2017
- Wei, Yaqing; Li, Linqiu; Fang, Weihai
- Nano Letters, Vol. 17, Issue 7
Photocatalytic Conversion of Nitrogen to Ammonia with Water on Surface Oxygen Vacancies of Titanium Dioxide
journal, July 2017
- Hirakawa, Hiroaki; Hashimoto, Masaki; Shiraishi, Yasuhiro
- Journal of the American Chemical Society, Vol. 139, Issue 31
Mimicking the Key Functions of Photosystem II in Artificial Photosynthesis for Photoelectrocatalytic Water Splitting
journal, January 2018
- Ye, Sheng; Ding, Chunmei; Chen, Ruotian
- Journal of the American Chemical Society, Vol. 140, Issue 9
Charge Localization Dynamics Induced by Oxygen Vacancies on the Surface
journal, September 2010
- Kowalski, Piotr M.; Camellone, Matteo Farnesi; Nair, Nisanth N.
- Physical Review Letters, Vol. 105, Issue 14
Density-Functional Theory for Time-Dependent Systems
journal, March 1984
- Runge, Erich; Gross, E. K. U.
- Physical Review Letters, Vol. 52, Issue 12
Accurate Computation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials
journal, November 2020
- Chu, Weibin; Zheng, Qijing; Akimov, Alexey V.
- The Journal of Physical Chemistry Letters, Vol. 11, Issue 23
Thermal smearing in DFT calculations: How small is really small? A case of La and Lu atoms adsorbed on graphene
journal, December 2020
- Basiuk, Vladimir A.; Prezhdo, Oleg V.; Basiuk, Elena V.
- Materials Today Communications, Vol. 25
Sulfur Adatom and Vacancy Accelerate Charge Recombination in MoS 2 but by Different Mechanisms: Time-Domain Ab Initio Analysis
journal, November 2017
- Li, Linqiu; Long, Run; Bertolini, Thomas
- Nano Letters, Vol. 17, Issue 12
The energy gap law for non-radiative decay in large molecules
journal, January 1970
- Englman, Robert; Jortner, Joshua
- Journal of Luminescence, Vol. 1-2
What Makes the Photocatalytic CO 2 Reduction on N-Doped Ta 2 O 5 Efficient: Insights from Nonadiabatic Molecular Dynamics
journal, August 2015
- Akimov, Alexey V.; Asahi, Ryoji; Jinnouchi, Ryosuke
- Journal of the American Chemical Society, Vol. 137, Issue 35
Plasmon-Mediated Electron Injection from Au Nanorods into MoS2: Traditional versus Photoexcitation Mechanism
journal, May 2018
- Zhang, Zhaosheng; Liu, Lihong; Fang, Wei-Hai
- Chem, Vol. 4, Issue 5
Engineering Polarons at a Metal Oxide Surface
journal, September 2016
- Yim, C. M.; Watkins, M. B.; Wolf, M. J.
- Physical Review Letters, Vol. 117, Issue 11
Defects, Adsorbates, and Photoactivity of Rutile TiO 2 (110): Insight by First-Principles Calculations
journal, August 2018
- Wen, Bo; Yin, Wen-Jin; Selloni, Annabella
- The Journal of Physical Chemistry Letters, Vol. 9, Issue 18
Photocatalytic Activity of Bulk Anatase and Rutile Single Crystals Using Infrared Absorption Spectroscopy
journal, March 2011
- Xu, Mingchun; Gao, Youkun; Moreno, Elias Martinez
- Physical Review Letters, Vol. 106, Issue 13
Electronic Structure of Defect States in Hydroxylated and Reduced Rutile Surfaces
journal, October 2006
- Di Valentin, Cristiana; Pacchioni, Gianfranco; Selloni, Annabella
- Physical Review Letters, Vol. 97, Issue 16
The Interplay Between Lead Vacancy and Water Rationalizes the Puzzle of Charge Carrier Lifetimes in CH 3 NH 3 PbI 3 : Time‐Domain Ab Initio Analysis
journal, June 2020
- Qiao, Lu; Fang, Wei‐Hai; Long, Run
- Angewandte Chemie International Edition, Vol. 59, Issue 32
Versatile Nature of Oxygen Vacancies in Bismuth Vanadate Bulk and (001) Surface
journal, October 2019
- Hegner, Franziska Simone; Forrer, Daniel; Galán-Mascarós, José Ramón
- The Journal of Physical Chemistry Letters, Vol. 10, Issue 21
A systematic study of polarons due to oxygen vacancy formation at the rutile TiO 2 (110) surface by GGA + U and HSE06 methods
journal, October 2012
- Shibuya, Taizo; Yasuoka, Kenji; Mirbt, Susanne
- Journal of Physics: Condensed Matter, Vol. 24, Issue 43
Instantaneous Generation of Charge-Separated State on TiO 2 Surface Sensitized with Plasmonic Nanoparticles
journal, March 2014
- Long, Run; Prezhdo, Oleg V.
- Journal of the American Chemical Society, Vol. 136, Issue 11
Intrinsic Nature of the Excess Electron Distribution at the Surface
journal, March 2012
- Krüger, P.; Jupille, J.; Bourgeois, S.
- Physical Review Letters, Vol. 108, Issue 12