Ab-Initio Investigation of Finite Size Effects in Rutile Titania Nanoparticles with Semilocal and Nonlocal Density Functionals

Sahoo, Sushree Jagriti; Jing, Xin; Suryanarayana, Phanish; Medford, Andrew J.

doi:10.1021/acs.jpcc.1c08915

Ab-Initio Investigation of Finite Size Effects in Rutile Titania Nanoparticles with Semilocal and Nonlocal Density Functionals

Journal Article · 25 January 2022 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.1c08915· OSTI ID:1978019

Sahoo, Sushree Jagriti ^[1]; Jing, Xin ^[2]; Suryanarayana, Phanish ^[3]; ^[1]

School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, Atlanta, Georgia 30318, United States
School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30313, United States
School of Civil and Environmental Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States

Not provided.

Research Organization:: Georgia Institute of Technology, Atlanta, GA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0019410

OSTI ID:: 1978019

Journal Information:: Journal of Physical Chemistry. C, Vol. 126, Issue 4; ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (69)

Titanium Dioxide (Anatase and Rutile): Surface Chemistry, Liquid–Solid Interface Chemistry, and Scientific Synthesis of Supported Catalysts Bourikas, Kyriakos; Kordulis, Christos; Lycourghiotis, Alexis Chemical Reviews, Vol. 114, Issue 19 https://doi.org/10.1021/cr300230q	journal	May 2014
Doped-metal oxide nanoparticles for use as photocatalysts Siriwong, C.; Wetchakun, N.; Inceesungvorn, B. Progress in Crystal Growth and Characterization of Materials, Vol. 58, Issue 2-3 https://doi.org/10.1016/j.pcrysgrow.2012.02.004	journal	June 2012
Al-, Ga-, Mg-, or Li-doped zinc oxide nanoparticles as electron transport layers for quantum dot light-emitting diodes Alexandrov, Alexei; Zvaigzne, Mariya; Lypenko, Dmitri Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-64263-2	journal	May 2020
Antimicrobial activity of the metals and metal oxide nanoparticles Dizaj, Solmaz Maleki; Lotfipour, Farzaneh; Barzegar-Jalali, Mohammad Materials Science and Engineering: C, Vol. 44 https://doi.org/10.1016/j.msec.2014.08.031	journal	November 2014
Antimicrobial Treatment of Different Metal Oxide Nanoparticles: A Critical Review Parham, Shokoh; Wicaksono, Dedy H. B.; Bagherbaigi, Saeedeh Journal of the Chinese Chemical Society, Vol. 63, Issue 4 https://doi.org/10.1002/jccs.201500446	journal	April 2016
Stable, Efficient, and All-Solution-Processed Quantum Dot Light-Emitting Diodes with Double-Sided Metal Oxide Nanoparticle Charge Transport Layers Yang, Xuyong; Ma, Yanyan; Mutlugun, Evren ACS Applied Materials & Interfaces, Vol. 6, Issue 1 https://doi.org/10.1021/am404540z	journal	December 2013
Faceted metal and metal oxide nanoparticles: design, fabrication and catalysis Pal, Jaya; Pal, Tarasankar Nanoscale, Vol. 7, Issue 34 https://doi.org/10.1039/C5NR03395K	journal	January 2015
Photochemistry on nonreactive and reactive (semiconductor) surfaces Kamat, Prashant V. Chemical Reviews, Vol. 93, Issue 1 https://doi.org/10.1021/cr00017a013	journal	January 1993
Nanoparticles of silver oxide immobilized on different templates: Highly efficient catalyst for three-component coupling of aldehyde-amine-alkyne Zhou, Yuqing; He, Tingting; Wang, Zhiyong Arkivoc, Vol. 2008, Issue 13 https://doi.org/10.3998/ark.5550190.0009.d10	journal	June 2008
Catalytic Solid State Reactions on the Surface of Nanoscale Metal Oxide Particles Jiang, Yan; Decker, Shawn; Mohs, Cathy Journal of Catalysis, Vol. 180, Issue 1 https://doi.org/10.1006/jcat.1998.2257	journal	November 1998
Solar Water Splitting Cells Walter, Michael G.; Warren, Emily L.; McKone, James R. Chemical Reviews, Vol. 110, Issue 11, p. 6446-6473 https://doi.org/10.1021/cr1002326	journal	November 2010
Inorganic nanostructures for photoelectrochemical and photocatalytic water splitting Osterloh, Frank E. Chem. Soc. Rev., Vol. 42, Issue 6 https://doi.org/10.1039/C2CS35266D	journal	January 2013
Metal Oxide Nanoparticles as Versatile Therapeutic Agents Modulating Cell Signaling Pathways: Linking Nanotechnology with Molecular Medicine Augustine, Robin; Mathew, Ansuja P.; Sosnik, Alejandro Applied Materials Today, Vol. 7 https://doi.org/10.1016/j.apmt.2017.01.010	journal	June 2017
Synthesis of Titania-Supported Platinum Catalyst: The Effect of pH on Morphology Control and Valence State during Photodeposition Zhang, Fuxiang; Chen, Jixin; Zhang, Xiu Langmuir, Vol. 20, Issue 21 https://doi.org/10.1021/la049394o	journal	September 2004
Selective glucose transformation by titania as a heterogeneous Lewis acid catalyst Nakajima, Kiyotaka; Noma, Ryouhei; Kitano, Masaaki Journal of Molecular Catalysis A: Chemical, Vol. 388-389 https://doi.org/10.1016/j.molcata.2013.09.012	journal	July 2014
Gas-phase photo-oxidation of toluene using nanometer-size TiO2 catalysts Maira, A. J.; Yeung, K. L.; Soria, J. Applied Catalysis B: Environmental, Vol. 29, Issue 4 https://doi.org/10.1016/S0926-3373(00)00211-3	journal	February 2001
Titanium dioxide photocatalysis Fujishima, Akira; Rao, Tata N.; Tryk, Donald A. Journal of Photochemistry and Photobiology C: Photochemistry Reviews, Vol. 1, Issue 1 https://doi.org/10.1016/S1389-5567(00)00002-2	journal	June 2000
The surface science of titanium dioxide Diebold, Ulrike Surface Science Reports, Vol. 48, Issue 5-8 https://doi.org/10.1016/S0167-5729(02)00100-0	journal	January 2003
Photoinduced reactivity of titanium dioxide Carp, O. Progress in Solid State Chemistry, Vol. 32, Issue 1-2 https://doi.org/10.1016/j.progsolidstchem.2004.08.001	journal	January 2004
Ab initio study of the electronic states induced by oxygen vacancies in rutile and anatase TiO 2 Mattioli, G.; Filippone, F.; Alippi, P. Physical Review B, Vol. 78, Issue 24 https://doi.org/10.1103/PhysRevB.78.241201	journal	December 2008
Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations Finazzi, Emanuele; Di Valentin, Cristiana; Pacchioni, Gianfranco The Journal of Chemical Physics, Vol. 129, Issue 15 https://doi.org/10.1063/1.2996362	journal	October 2008
Deep versus Shallow Behavior of Intrinsic Defects in Rutile and Anatase TiO ₂ Polymorphs Mattioli, Giuseppe; Alippi, Paola; Filippone, Francesco The Journal of Physical Chemistry C, Vol. 114, Issue 49 https://doi.org/10.1021/jp1041316	journal	November 2010
Ab initio studies of hydrogen and acceptor defects in rutile TiO2 Bjørheim, Tor S.; Stølen, Svein; Norby, Truls Physical Chemistry Chemical Physics, Vol. 12, Issue 25 https://doi.org/10.1039/b925823j	journal	January 2010
Structure and energetics of stoichiometric TiO 2 anatase surfaces Lazzeri, Michele; Vittadini, Andrea; Selloni, Annabella Physical Review B, Vol. 63, Issue 15 https://doi.org/10.1103/PhysRevB.63.155409	journal	March 2001
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
A DFT+U description of oxygen vacancies at the TiO2 rutile (110) surface Morgan, Benjamin J.; Watson, Graeme W. Surface Science, Vol. 601, Issue 21 https://doi.org/10.1016/j.susc.2007.08.025	journal	November 2007
When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO ₂ Nanoparticles in the 1–6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations Lamiel-Garcia, Oriol; Ko, Kyoung Chul; Lee, Jin Yong Journal of Chemical Theory and Computation, Vol. 13, Issue 4 https://doi.org/10.1021/acs.jctc.7b00085	journal	March 2017
Modelling realistic TiO ₂ nanospheres: A benchmark study of SCC-DFTB against hybrid DFT Selli, Daniele; Fazio, Gianluca; Di Valentin, Cristiana The Journal of Chemical Physics, Vol. 147, Issue 16 https://doi.org/10.1063/1.4994165	journal	October 2017
Size and Shape Dependence of the Electronic and Spectral Properties in TiO ₂ Nanoparticles Auvinen, Sami; Alatalo, Matti; Haario, Heikki The Journal of Physical Chemistry C, Vol. 115, Issue 17 https://doi.org/10.1021/jp112114p	journal	April 2011
Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters Li, Lin; Larsen, Ask H.; Romero, Nichols A. The Journal of Physical Chemistry Letters, Vol. 4, Issue 1 https://doi.org/10.1021/jz3018286	journal	December 2012
Defects in Surface Chemistry—Reductive coupling of Benzaldehyde on Rutile TiO ₂ (110) Clawin, Peter M.; Friend, Cynthia M.; Al‐Shamery, Katharina Chemistry – A European Journal, Vol. 20, Issue 25 https://doi.org/10.1002/chem.201402102	journal	May 2014
Water interactions on the surface of 50 nm rutile TiO2 nanoparticles using in situ DRIFTS Kipreos, Maria Dimitra; Foster, Michelle Surface Science, Vol. 677 https://doi.org/10.1016/j.susc.2018.05.005	journal	November 2018
Synthesis and characterizations of rutile-TiO2 nanoparticles derived from chitin for potential photocatalytic applications Nwankwo, U.; Bucher, R.; Ekwealor, A. B. C. Vacuum, Vol. 161 https://doi.org/10.1016/j.vacuum.2018.12.011	journal	March 2019
Finite Size Effects in Chemical Bonding: From Small Clusters to Solids Kleis, J.; Greeley, J.; Romero, N. A. Catalysis Letters, Vol. 141, Issue 8 https://doi.org/10.1007/s10562-011-0632-0	journal	June 2011
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Hammer, B.; Hansen, L. B.; Nørskov, J. K. Physical Review B, Vol. 59, Issue 11 https://doi.org/10.1103/PhysRevB.59.7413	journal	March 1999
Understanding the interplay between size, morphology and energy gap in photoactive TiO ₂ nanoparticles Morales-García, Ángel; Macià Escatllar, Antoni; Illas, Francesc Nanoscale, Vol. 11, Issue 18 https://doi.org/10.1039/C9NR00812H	journal	January 2019
Size-Dependent Level Alignment between Rutile and Anatase TiO ₂ Nanoparticles: Implications for Photocatalysis Ko, Kyoung Chul; Bromley, Stefan T.; Lee, Jin Yong The Journal of Physical Chemistry Letters, Vol. 8, Issue 22 https://doi.org/10.1021/acs.jpclett.7b02474	journal	November 2017
Predicting Catalytic Activity of Nanoparticles by a DFT-Aided Machine-Learning Algorithm Jinnouchi, Ryosuke; Asahi, Ryoji The Journal of Physical Chemistry Letters, Vol. 8, Issue 17 https://doi.org/10.1021/acs.jpclett.7b02010	journal	August 2017
Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning Borlido, Pedro; Schmidt, Jonathan; Huran, Ahmad W. npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-00360-0	journal	July 2020
Generalized Kohn-Sham schemes and the band-gap problem Seidl, A.; Görling, A.; Vogl, P. Physical Review B, Vol. 53, Issue 7 https://doi.org/10.1103/PhysRevB.53.3764	journal	February 1996
SPARC: Simulation Package for Ab-initio Real-space Calculations Xu, Qimen; Sharma, Abhiraj; Comer, Benjamin SoftwareX, Vol. 15 https://doi.org/10.1016/j.softx.2021.100709	journal	July 2021
First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach Otani, M.; Sugino, O. Physical Review B, Vol. 73, Issue 11 https://doi.org/10.1103/PhysRevB.73.115407	journal	March 2006
Periodic boundary conditions in ab initio calculations Makov, G.; Payne, M. C. Physical Review B, Vol. 51, Issue 7 https://doi.org/10.1103/PhysRevB.51.4014	journal	February 1995
Ab-initio Electronic and Structural Properties of Rutile Titanium Dioxide Ekuma, Chinedu E.; Bagayoko, Diola Japanese Journal of Applied Physics, Vol. 50, Issue 10 https://doi.org/10.1143/JJAP.50.101103	journal	October 2011
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces Behler, Jörg; Parrinello, Michele Physical Review Letters, Vol. 98, Issue 14 https://doi.org/10.1103/PhysRevLett.98.146401	journal	April 2007
SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems Ghosh, Swarnava; Suryanarayana, Phanish Computer Physics Communications, Vol. 216 https://doi.org/10.1016/j.cpc.2017.02.019	journal	July 2017
SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters Ghosh, Swarnava; Suryanarayana, Phanish Computer Physics Communications, Vol. 212 https://doi.org/10.1016/j.cpc.2016.09.020	journal	March 2017
Optimized norm-conserving Vanderbilt pseudopotentials Hamann, D. R. Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevB.88.085117	journal	August 2013
Optimization algorithm for the generation of ONCV pseudopotentials Schlipf, Martin; Gygi, François Computer Physics Communications, Vol. 196 https://doi.org/10.1016/j.cpc.2015.05.011	journal	November 2015
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
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
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
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Extracting convergent surface energies from slab calculations Fiorentini, Vincenzo; Methfessel, M. Journal of Physics: Condensed Matter, Vol. 8, Issue 36 https://doi.org/10.1088/0953-8984/8/36/005	journal	September 1996
Amp: A modular approach to machine learning in atomistic simulations Khorshidi, Alireza; Peterson, Andrew A. Computer Physics Communications, Vol. 207 https://doi.org/10.1016/j.cpc.2016.05.010	journal	October 2016
Nonlinear Component Analysis as a Kernel Eigenvalue Problem Schölkopf, Bernhard; Smola, Alexander; Müller, Klaus-Robert Neural Computation, Vol. 10, Issue 5 https://doi.org/10.1162/089976698300017467	journal	July 1998
Semi-Supervised Kernel Mean Shift Clustering Anand, Saket; Mittal, Sushil; Tuzel, Oncel IEEE Transactions on Pattern Analysis and Machine Intelligence, Vol. 36, Issue 6 https://doi.org/10.1109/TPAMI.2013.190	journal	June 2014
ElectroLens: Understanding Atomistic Simulations through Spatially-Resolved Visualization of High-Dimensional Features Lei, Xiangyun; Hohman, Fred; Polo Chau, Duen Horng 2019 IEEE Visualization Conference (VIS) https://doi.org/10.1109/VISUAL.2019.8933647	conference	October 2019
SQDFT: Spectral Quadrature method for large-scale parallel O ( N ) Kohn–Sham calculations at high temperature Suryanarayana, Phanish; Pratapa, Phanisri P.; Sharma, Abhiraj Computer Physics Communications, Vol. 224 https://doi.org/10.1016/j.cpc.2017.12.003	journal	March 2018
Spectral Quadrature method for accurate O ( N ) electronic structure calculations of metals and insulators Pratapa, Phanisri P.; Suryanarayana, Phanish; Pask, John E. Computer Physics Communications, Vol. 200 https://doi.org/10.1016/j.cpc.2015.11.005	journal	March 2016
On spectral quadrature for linear-scaling Density Functional Theory Suryanarayana, Phanish Chemical Physics Letters, Vol. 584 https://doi.org/10.1016/j.cplett.2013.08.035	journal	October 2013
On nearsightedness in metallic systems for O ( N ) Density Functional Theory calculations: A case study on aluminum Suryanarayana, Phanish Chemical Physics Letters, Vol. 679 https://doi.org/10.1016/j.cplett.2017.04.095	journal	July 2017
Nearsightedness of electronic matter Prodan, E.; Kohn, W. Proceedings of the National Academy of Sciences, Vol. 102, Issue 33 https://doi.org/10.1073/pnas.0505436102	journal	August 2005
XXV. Zur Frage der Geschwindigkeit des Wachsthums und der Auflösung der Krystallflächen Wulff, G. Zeitschrift für Kristallographie - Crystalline Materials, Vol. 34, Issue 1-6 https://doi.org/10.1524/zkri.1901.34.1.449	journal	January 1901
Optical properties of anatase and rutile titanium dioxide: Ab initio calculations for pure and anion-doped material Hossain, Faruque M.; Sheppard, Leigh; Nowotny, Janusz Journal of Physics and Chemistry of Solids, Vol. 69, Issue 7 https://doi.org/10.1016/j.jpcs.2008.01.017	journal	July 2008
Electronic Structure of F-Doped Bulk Rutile, Anatase, and Brookite Polymorphs of TiO ₂ Tosoni, Sergio; Lamiel-Garcia, Oriol; Fernandez Hevia, Daniel The Journal of Physical Chemistry C, Vol. 116, Issue 23 https://doi.org/10.1021/jp301332a	journal	June 2012
A density functional study of structural, electronic and optical properties of titanium dioxide: Characterization of rutile, anatase and brookite polymorphs Mohamad, Mazmira; Ul Haq, Bakhtiar; Ahmed, R. Materials Science in Semiconductor Processing, Vol. 31 https://doi.org/10.1016/j.mssp.2014.12.027	journal	March 2015
Influence of exchange-correlation functionals on dielectric properties of rutile TiO2 Lee, Bora; Lee, Choong-ki; Hwang, Cheol Seong Current Applied Physics, Vol. 11, Issue 1 https://doi.org/10.1016/j.cap.2010.11.104	journal	January 2011
SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems Ghosh, Swarnava Mendeley https://doi.org/10.17632/rk4r89k57f.1	dataset	January 2017

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