Solvation effects on the band edge positions of photocatalysts from first principles

Ping, Yuan; Sundararaman, Ravishankar; Goddard III, William A.

doi:10.1039/c5cp05740j

Title: Solvation effects on the band edge positions of photocatalysts from first principles

Journal Article · Mon Oct 26 00:00:00 EDT 2015 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/c5cp05740j· OSTI ID:1457527

Ping, Yuan ^[1];

^[1]; Goddard III, William A. ^[1]

Joint Center for Artificial Photosynthesis, Berkeley, CA (United States)

The band edge positions of photocatalysts relative to the redox potentials of water play an important role in determining the efficiency of photoelectrochemical cells. These band positions depend on the structure of the solid–liquid interface, but direct ab initio molecular dynamics calculations of these interfaces, while expected to be accurate, are too computationally demanding for high-throughput materials screening. Thus rapid theoretical screening of new photocatalyst materials requires simplified continuum solvation models that are suitable for treating solid–liquid interfaces. In this paper, we evaluate the accuracy of the recently developed CANDLE and SaLSA continuum solvation models for predicting solvation effects on the band positions of several well-studied surfaces [Si(111), TiO₂(110), IrO₂(110) and WO₃(001)] in water. We find that the solvation effects vary considerably, ranging from <0.5 eV for hydrophobic surfaces, 0.5–1 eV for many hydrophilic oxide surfaces, to ~2 eV for oxygen-deficient surfaces. The solvation model predictions are in excellent agreement (within ~0.1 eV) with ab initio molecular dynamics results where available, and in good agreement (within ~0.2–0.3 eV) with experimental measurements. We also predict the energetics for surface oxygen vacancies and their effect on the band positions of the hydrated WO₃(001) surface, leading to an explanation for why the solvation shift observed experimentally is substantially larger than predicted for the ideal surface. Finally, based on the correlation between solvation shift and the type of surface and solvent, we suggest approaches to engineer the band positions of surfaces in aqueous and non-aqueous solutions.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Joint Center for Artificial Photosynthesis, Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0004993

OSTI ID:: 1457527

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 17, Issue 45; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 44 works

Citation information provided by
Web of Science

References (68)

Observation of reduced (1 × 1) terraces on WO3(001) surfaces using scanning tunnelling microscopy Jones, F. H.; Dixon, R. A.; Brown, A. Surface Science, Vol. 369, Issue 1-3 https://doi.org/10.1016/S0039-6028(96)00900-4	journal	December 1996
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
Photoelectrochemical cells Grätzel, Michael Nature, Vol. 414, Issue 6861 https://doi.org/10.1038/35104607	journal	November 2001
Tungsten Oxide Clathrates for Water Oxidation: A First Principles Study Ping, Yuan; Li, Yan; Gygi, Francois Chemistry of Materials, Vol. 24, Issue 21 https://doi.org/10.1021/cm3032225	journal	October 2012
Electrochemical Photolysis of Water at a Semiconductor Electrode Fujishima, Akira; Honda, Kenichi Nature, Vol. 238, Issue 5358, p. 37-38 https://doi.org/10.1038/238037a0	journal	July 1972
Band offsets of lattice-matched semiconductor heterojunctions through hybrid functionals and $G_{0} W_{0}$ Steiner, Karim; Chen, Wei; Pasquarello, Alfredo Physical Review B, Vol. 89, Issue 20 https://doi.org/10.1103/PhysRevB.89.205309	journal	May 2014
Optical properties of tungsten trioxide from first-principles calculations Ping, Yuan; Rocca, Dario; Galli, Giulia Physical Review B, Vol. 87, Issue 16 https://doi.org/10.1103/PhysRevB.87.165203	journal	April 2013
Electronic Structure of IrO ₂ : The Role of the Metal d Orbitals Ping, Yuan; Galli, Giulia; Goddard, William A. The Journal of Physical Chemistry C, Vol. 119, Issue 21 https://doi.org/10.1021/acs.jpcc.5b00861	journal	May 2015
Quasiparticle and optical properties of rutile and anatase ${TiO}_{2}$ Kang, Wei; Hybertsen, Mark S. Physical Review B, Vol. 82, Issue 8 https://doi.org/10.1103/PhysRevB.82.085203	journal	August 2010
Absolute Potential of the Standard Hydrogen Electrode and the Problem of Interconversion of Potentials in Different Solvents Isse, Abdirisak A.; Gennaro, Armando The Journal of Physical Chemistry B, Vol. 114, Issue 23 https://doi.org/10.1021/jp100402x	journal	June 2010
Photoelectrolysis and physical properties of the semiconducting electrode WO ₂ Butler, M. A. Journal of Applied Physics, Vol. 48, Issue 5 https://doi.org/10.1063/1.323948	journal	May 1977
Exact Coulomb cutoff technique for supercell calculations Rozzi, Carlo A.; Varsano, Daniele; Marini, Andrea Physical Review B, Vol. 73, Issue 20 https://doi.org/10.1103/PhysRevB.73.205119	journal	May 2006
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G. The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396 https://doi.org/10.1021/jp810292n	journal	May 2009
Electrical Properties of Junctions between Hg and Si(111) Surfaces Functionalized with Short-Chain Alkyls ^† Maldonado, Stephen; Plass, Katherine E.; Knapp, David The Journal of Physical Chemistry C, Vol. 111, Issue 48 https://doi.org/10.1021/jp070651i	journal	December 2007
Band-edge positions in $G W$ : Effects of starting point and self-consistency Chen, Wei; Pasquarello, Alfredo Physical Review B, Vol. 90, Issue 16 https://doi.org/10.1103/PhysRevB.90.165133	journal	October 2014
Synthesis, photoelectrochemical properties, and first principles study of n-type CuW1−xMoxO4 electrodes showing enhanced visible light absorption Hill, James C.; Ping, Yuan; Galli, Giulia A. Energy & Environmental Science, Vol. 6, Issue 8 https://doi.org/10.1039/c3ee40827b	journal	January 2013
The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model Sundararaman, Ravishankar; Goddard, William A. The Journal of Chemical Physics, Vol. 142, Issue 6 https://doi.org/10.1063/1.4907731	journal	February 2015
Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models Sundararaman, Ravishankar; Gunceler, Deniz; Arias, T. A. The Journal of Chemical Physics, Vol. 141, Issue 13 https://doi.org/10.1063/1.4896827	journal	October 2014
Ab initio study of oxygen point defects on tungsten trioxide surface Lambert-Mauriat, Caroline; Oison, Vincent; Saadi, Lama Surface Science, Vol. 606, Issue 1-2 https://doi.org/10.1016/j.susc.2011.08.018	journal	January 2012
Physical Chemistry of Semiconductor−Liquid Interfaces Nozik, Arthur J.; Memming, Rüdiger The Journal of Physical Chemistry, Vol. 100, Issue 31 https://doi.org/10.1021/jp953720e	journal	January 1996
Amorphous TiO2 coatings stabilize Si, GaAs, and GaP photoanodes for efficient water oxidation Hu, S.; Shaner, M. R.; Beardslee, J. A. Science, Vol. 344, Issue 6187 https://doi.org/10.1126/science.1251428	journal	May 2014
Electronic Surface Level Positions of WO ₃ Thin Films for Photoelectrochemical Hydrogen Production Weinhardt, L.; Blum, M.; Bär, M. The Journal of Physical Chemistry C, Vol. 112, Issue 8 https://doi.org/10.1021/jp7100286	journal	February 2008
Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water Pham, Tuan Anh; Lee, Donghwa; Schwegler, Eric Journal of the American Chemical Society, Vol. 136, Issue 49 https://doi.org/10.1021/ja5079865	journal	November 2014
Improving O2 production of WO3 photoanodes with IrO2 in acidic aqueous electrolyte Spurgeon, Joshua M.; Velazquez, Jesus M.; McDowell, Matthew T. Physical Chemistry Chemical Physics, Vol. 16, Issue 8 https://doi.org/10.1039/c3cp55527e	journal	January 2014
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
Chemical and electronic characterization of methyl-terminated Si(111) surfaces by high-resolution synchrotron photoelectron spectroscopy Hunger, Ralf; Fritsche, Rainer; Jaeckel, Bengt Physical Review B, Vol. 72, Issue 4 https://doi.org/10.1103/PhysRevB.72.045317	journal	July 2005
Electronic Band Structures of Molybdenum and Tungsten Dichalcogenides by the GW Approach Jiang, Hong The Journal of Physical Chemistry C, Vol. 116, Issue 14 https://doi.org/10.1021/jp300079d	journal	March 2012
Thermally Stable N ₂ -Intercalated WO ₃ Photoanodes for Water Oxidation Mi, Qixi; Ping, Yuan; Li, Yan Journal of the American Chemical Society, Vol. 134, Issue 44 https://doi.org/10.1021/ja3067622	journal	October 2012
The absolute energy positions of conduction and valence bands of selected semiconducting minerals Xu, Yong; Schoonen, Martin A. A. American Mineralogist, Vol. 85, Issue 3-4 https://doi.org/10.2138/am-2000-0416	journal	March 2000
Quantum Mechanical Continuum Solvation Models Tomasi, Jacopo; Mennucci, Benedetta; Cammi, Roberto Chemical Reviews, Vol. 105, Issue 8 https://doi.org/10.1021/cr9904009	journal	August 2005
A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters Martyna, Glenn J.; Tuckerman, Mark E. The Journal of Chemical Physics, Vol. 110, Issue 6 https://doi.org/10.1063/1.477923	journal	February 1999
Visible-Light-Induced Hydrogen and Oxygen Formation over Pt/Au/WO ₃ Photocatalyst Utilizing Two Types of Photoabsorption Due to Surface Plasmon Resonance and Band-Gap Excitation Tanaka, Atsuhiro; Hashimoto, Keiji; Kominami, Hiroshi Journal of the American Chemical Society, Vol. 136, Issue 2 https://doi.org/10.1021/ja410230u	journal	January 2014
First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes Toroker, Maytal Caspary; Kanan, Dalal K.; Alidoust, Nima Physical Chemistry Chemical Physics, Vol. 13, Issue 37, p. 16644-16654 https://doi.org/10.1039/c1cp22128k	journal	January 2011
Semiconductors Used in Photovoltaic and Photocatalytic Devices: Assessing Fundamental Properties from DFT Le Bahers, Tangui; Rérat, Michel; Sautet, Philippe The Journal of Physical Chemistry C, Vol. 118, Issue 12 https://doi.org/10.1021/jp409724c	journal	March 2014
Synthesis and Characterization of Mixed Methyl/Allyl Monolayers on Si(111) ^† O’Leary, Leslie E.; Johansson, Erik; Brunschwig, Bruce S. The Journal of Physical Chemistry B, Vol. 114, Issue 45 https://doi.org/10.1021/jp911379c	journal	November 2010
Joint density-functional theory for electronic structure of solvated systems Petrosyan, S. A.; Briere, Jean-Francois; Roundy, David Physical Review B, Vol. 75, Issue 20 https://doi.org/10.1103/PhysRevB.75.205105	journal	May 2007
The rutile TiO2 (110) surface: Obtaining converged structural properties from first-principles calculations Hameeuw, K. J.; Cantele, G.; Ninno, D. The Journal of Chemical Physics, Vol. 124, Issue 2 https://doi.org/10.1063/1.2136158	journal	January 2006
Magnetron sputtering of gold nanoparticles onto WO3 and activated carbon Veith, Gabriel M.; Lupini, Andrew R.; Pennycook, Stephen J. Catalysis Today, Vol. 122, Issue 3-4 https://doi.org/10.1016/j.cattod.2007.01.010	journal	April 2007
Pseudopotentials for high-throughput DFT calculations Garrity, Kevin F.; Bennett, Joseph W.; Rabe, Karin M. Computational Materials Science, Vol. 81 https://doi.org/10.1016/j.commatsci.2013.08.053	journal	January 2014
Direct visualization of defect-mediated dissociation of water on TiO2(110) Bikondoa, Oier; Pang, Chi L.; Ithnin, Roslinda Nature Materials, Vol. 5, Issue 3 https://doi.org/10.1038/nmat1592	journal	February 2006
Electrochemical Properties of the Semiconducting TiO2 (Rutile) Single Crystal Electrode Dutoit, E. C.; Cardon, F.; Gomes, W. P. Berichte der Bunsengesellschaft für physikalische Chemie, Vol. 80, Issue 6 https://doi.org/10.1002/bbpc.19760800604	journal	June 1976
Structural and Electronic Properties of the Methyl-Terminated Si(111) Surface Aliano, Antonio; Li, Yan; Cicero, Giancarlo The Journal of Physical Chemistry C, Vol. 114, Issue 27 https://doi.org/10.1021/jp102028z	journal	June 2010
Charge generation layers comprising transition metal-oxide/organic interfaces: Electronic structure and charge generation mechanism Meyer, J.; Kröger, M.; Hamwi, S. Applied Physics Letters, Vol. 96, Issue 19 https://doi.org/10.1063/1.3427430	journal	May 2010
Superstructures and defect structures revealed by atomic-scale STM imaging of ${WO}_{3}$ (001) Jones, F. H.; Rawlings, K.; Foord, J. S. Physical Review B, Vol. 52, Issue 20 https://doi.org/10.1103/PhysRevB.52.R14392	journal	November 1995
Electronic states at oxygen deficient WO3(001) surfaces: a study by resonant photoemission Dixon, R. A.; Williams, J. J.; Morris, D. Surface Science, Vol. 399, Issue 2-3 https://doi.org/10.1016/S0039-6028(97)00818-2	journal	March 1998
Efficient classical density-functional theories of rigid-molecular fluids and a simplified free energy functional for liquid water Sundararaman, Ravishankar; Arias, T. A. Computer Physics Communications, Vol. 185, Issue 3 https://doi.org/10.1016/j.cpc.2013.11.013	journal	March 2014
Combined Theoretical and Experimental Study of Band-Edge Control of Si through Surface Functionalization Li, Yan; O’Leary, Leslie E.; Lewis, Nathan S. The Journal of Physical Chemistry C, Vol. 117, Issue 10 https://doi.org/10.1021/jp3124583	journal	March 2013
Tungsten trioxide as an electrode for photoelectrolysis of water Butler, M. A.; Nasby, R. D.; Quinn, Rod K. Solid State Communications, Vol. 19, Issue 10 https://doi.org/10.1016/0038-1098(76)90642-6	journal	August 1976
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
High-Resolution Synchrotron Photoemission Studies of the Electronic Structure and Thermal Stability of CH ₃ - and C ₂ H ₅ -Functionalized Si(111) Surfaces Jaeckel, Bengt; Hunger, Ralf; Webb, Lauren J. The Journal of Physical Chemistry C, Vol. 111, Issue 49 https://doi.org/10.1021/jp0751413	journal	December 2007
Energetics and Solvation Effects at the Photoanode/Catalyst Interface: Ohmic Contact versus Schottky Barrier Ping, Yuan; Goddard, William A.; Galli, Giulia A. Journal of the American Chemical Society, Vol. 137, Issue 16 https://doi.org/10.1021/jacs.5b00798	journal	April 2015
The importance of nonlinear fluid response in joint density-functional theory studies of battery systems Gunceler, Deniz; Letchworth-Weaver, Kendra; Sundararaman, Ravishankar Modelling and Simulation in Materials Science and Engineering, Vol. 21, Issue 7 https://doi.org/10.1088/0965-0393/21/7/074005	journal	October 2013
Role of the deep-lying electronic states of MoO3 in the enhancement of hole-injection in organic thin films Kröger, M.; Hamwi, S.; Meyer, J. Applied Physics Letters, Vol. 95, Issue 12 https://doi.org/10.1063/1.3231928	journal	September 2009
Spicing up continuum solvation models with SaLSA: The spherically averaged liquid susceptibility ansatz Sundararaman, Ravishankar; Schwarz, Kathleen A.; Letchworth-Weaver, Kendra The Journal of Chemical Physics, Vol. 142, Issue 5 https://doi.org/10.1063/1.4906828	journal	February 2015
Benchmarking Heterogeneous Electrocatalysts for the Oxygen Evolution Reaction McCrory, Charles C. L.; Jung, Suho; Peters, Jonas C. Journal of the American Chemical Society, Vol. 135, Issue 45 https://doi.org/10.1021/ja407115p	journal	October 2013
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
The interaction of Pt with TiO2(110) surfaces: a comparative XPS, UPS, ISS, and ESD study Schierbaum, K. D.; Fischer, S.; Torquemada, M. C. Surface Science, Vol. 345, Issue 3 https://doi.org/10.1016/0039-6028(95)00887-X	journal	January 1996
Two-photon photoemission spectroscopy of $Ti O_{2} (110)$ surfaces modified by defects and $O_{2}$ or $H_{2} O$ adsorbates Onda, Ken; Li, Bin; Petek, Hrvoje Physical Review B, Vol. 70, Issue 4 https://doi.org/10.1103/PhysRevB.70.045415	journal	July 2004
Assessing capability of semiconductors to split water using ionization potentials and electron affinities only Stevanović, Vladan; Lany, Stephan; Ginley, David S. Physical Chemistry Chemical Physics, Vol. 16, Issue 8 https://doi.org/10.1039/c3cp54589j	journal	January 2014
Revised self-consistent continuum solvation in electronic-structure calculations Andreussi, Oliviero; Dabo, Ismaila; Marzari, Nicola The Journal of Chemical Physics, Vol. 136, Issue 6 https://doi.org/10.1063/1.3676407	journal	February 2012
Molecular hard-sphere volume increments Ben-Amotz, Dor; Willis, Kelly G. The Journal of Physical Chemistry, Vol. 97, Issue 29 https://doi.org/10.1021/j100131a051	journal	July 1993
Alignment of electronic energy levels at electrochemical interfaces Cheng, Jun; Sprik, Michiel Physical Chemistry Chemical Physics, Vol. 14, Issue 32 https://doi.org/10.1039/c2cp41652b	journal	January 2012
Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory Ping, Yuan; Rocca, Dario; Galli, Giulia Chemical Society Reviews, Vol. 42, Issue 6 https://doi.org/10.1039/c3cs00007a	journal	January 2013
Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge Letchworth-Weaver, Kendra; Arias, T. A. Physical Review B, Vol. 86, Issue 7 https://doi.org/10.1103/PhysRevB.86.075140	journal	August 2012
Effect of growth conditions on surface morphology and photoelectric work function characteristics of iridium oxide thin films Chalamala, Babu R.; Wei, Yi; Reuss, Robert H. Applied Physics Letters, Vol. 74, Issue 10 https://doi.org/10.1063/1.123561	journal	March 1999
H2O adsorption on the layered chalcogenide semiconductors WSe2, InSe and GaSe Mayer, T.; Klein, A.; Lang, O. Surface Science, Vol. 269-270 https://doi.org/10.1016/0039-6028(92)91368-L	journal	May 1992
An STM study of surface structures on WO3(001) Jones, F. H.; Rawlings, K.; Foord, J. S. Surface Science, Vol. 359, Issue 1-3 https://doi.org/10.1016/0039-6028(96)00302-0	journal	July 1996
The absolute electrode potential: an explanatory note (Recommendations 1986) Trasatti, S. Pure and Applied Chemistry, Vol. 58, Issue 7 https://doi.org/10.1351/pac198658070955	journal	January 1986

Cited By (12)

Computational Approaches to Photoelectrode Design through Molecular Functionalization for Enhanced Photoelectrochemical Water Splitting Iyer, Ashwathi; Kearney, Kara; Ertekin, Elif ChemSusChem, Vol. 12, Issue 9 https://doi.org/10.1002/cssc.201802514	journal	November 2018
Sintering densification behaviors and crystallization characteristics of glass–ceramics formed by two types of CaO–B2O3–SiO2 glass Yan, Tingnan; Zhang, Weijun; Chen, Xingyu Journal of Materials Science: Materials in Electronics, Vol. 30, Issue 11 https://doi.org/10.1007/s10854-019-01374-1	journal	May 2019
Modelling heterogeneous interfaces for solar water splitting Pham, Tuan Anh; Ping, Yuan; Galli, Giulia Nature Materials, Vol. 16, Issue 4 https://doi.org/10.1038/nmat4803	journal	January 2017
Ruthenium atomically dispersed in carbon outperforms platinum toward hydrogen evolution in alkaline media Lu, Bingzhang; Guo, Lin; Wu, Feng Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-08419-3	journal	February 2019
Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water Hörmann, Nicolas G.; Guo, Zhendong; Ambrosio, Francesco npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0238-4	journal	October 2019
The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers Gerosa, Matteo; Gygi, Francois; Govoni, Marco Nature Materials, Vol. 17, Issue 12 https://doi.org/10.1038/s41563-018-0192-4	journal	October 2018
Understanding the advantage of hexagonal WO ₃ as an efficient photoanode for solar water splitting: a first-principles perspective Lee, Taehun; Lee, Yonghyuk; Jang, Woosun Journal of Materials Chemistry A, Vol. 4, Issue 29 https://doi.org/10.1039/c6ta03659g	journal	January 2016
First-principles electrostatic potentials for reliable alignment at interfaces and defects Sundararaman, Ravishankar; Ping, Yuan The Journal of Chemical Physics, Vol. 146, Issue 10 https://doi.org/10.1063/1.4978238	journal	March 2017
First-principles identification of localized trap states in polymer nanocomposite interfaces Shandilya, Abhishek; Schadler, Linda S.; Sundararaman, Ravishankar Journal of Materials Research, Vol. 35, Issue 8 https://doi.org/10.1557/jmr.2020.18	journal	February 2020
Chemical and electronic structure analysis of a SrTiO3 (001)/p-Ge (001) hydrogen evolution photocathode Stoerzinger, Kelsey A.; Du, Yingge; Spurgeon, Steven R. MRS Communications, Vol. 8, Issue 02 https://doi.org/10.1557/mrc.2018.38	journal	March 2018
First-principles electrostatic potentials for reliable alignment at interfaces and defects Sundararaman, Ravishankar; Ping, Yuan arXiv https://doi.org/10.48550/arxiv.1612.01671	text	January 2016
Curved TiO ₂ Nanoparticles in Water: Short (Chemical) and Long (Physical) Range Interfacial Effects Fazio, Gianluca; Selli, Daniele; Ferraro, Lorenzo ACS Applied Materials & Interfaces, Vol. 10, Issue 35 https://doi.org/10.1021/acsami.8b08172	journal	June 2018

Similar Records

Acid–Base Chemistry of a Model IrO₂ Catalytic Interface

Journal Article · Thu Aug 24 00:00:00 EDT 2023 · Journal of Physical Chemistry Letters · OSTI ID:1457527

Raman, Abhinav S.; Selloni, Annabella

First-principles study of electronic structure and photocatalytic properties of MnNiO ₃ as an alkaline oxygen-evolution photocatalyst

Journal Article · Thu Jan 01 00:00:00 EST 2015 · ChemComm · OSTI ID:1457527

Yu, Jie; Yan, Qimin; Chen, Wei; +3 more

Energetics and Solvation Effects at the Photoanode/Catalyst Interface: Ohmic Contact versus Schottky Barrier

Journal Article · Mon Apr 13 00:00:00 EDT 2015 · Journal of the American Chemical Society · OSTI ID:1457527

Ping, Yuan; Goddard, III, William A.; Galli, Giulia A.

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Title: Solvation effects on the band edge positions of photocatalysts from first principles

Citation Formats

References (68)

Cited By (12)

Similar Records

Related Subjects