Photocatalyst by Design: Computational Screening of Reconstructed Perovskite Semiconductor Electrodes for Efficient Solar-to-fuel Conversion

Project Personnel

Ismaila Dabo

Principal Investigator

Penn State

Email

Raymond Schaak

Penn State

Email

Craig Fennie

Cornell University

Email

Hector Abruna

Cornell University

Email

Venkatraman Gopalan

Penn State

Email

Funding Divisions

Division of Materials Research (DMR), Division of Chemical, Bioengineering, Environmental, and Transport Systems (CBET)

Hydrogen is an energy carrier of high density that offers a compelling alternative to (nonrenewable and polluting) petroleum-based fuels for transportation. To date, the industrial production of hydrogen has been heavily reliant on natural gas reforming, an energy-intensive process whose ultimate byproduct is carbon dioxide. It is thus imperative to develop hydrogen generation by carbon-neutral means such as photocatalytic water splitting. While first-principles methods have been widely applied to the high-throughput screening of photocatalytic materials for water photoelectrolysis, the efficacy of these computational screening techniques has seldom been comprehensively assessed at the experimental level. The goal of this project is to demonstrate an effective procedure to maximize the success rate of high-throughput materials discovery for hydrogen photogeneration by conducting a systematic cross-validation of our theoretical calculations and experimental measurements; most of the compounds that were synthesized and tested using this screening protocol exhibited photocatalytic hydrogen evolution, and several of them showed favorable band gap and band edges for overall water splitting.

Publications

Photophysics and Electronic Structure of Lateral Graphene/MoS2 and Metal/MoS2 Junctions
S. Subramanian, Q. T. Campbell, S. K. Moser, J. Kiemle, P. Zimmermann, P. Seifert, F. Sigger, D. Sharma, H. Al-Sadeg, M. Labella, D. Waters, R. M. Feenstra, R. J. Koch, C. Jozwiak, A. Bostwick, E. Rotenberg, I. Dabo, A. W. Holleitner, T. E. Beechem, U. Wurstbauer, and J. A. Robinson
11/16/2020
In Situ Evolution of Ru4Al13 Crystals into a Highly Active Catalyst for the Hydrogen Evolution Reaction
K. Seth, A. J. Darling, C. F. Holder, Y. Xiong, J. R. Shallenberger, and R. E. Schaak
8/20/2021
Energy-resolved distribution of electron traps for O/S-doped carbon nitrides by reversed double-beam photoacoustic spectroscopy and the photocatalytic reduction of Cr(vi)
C. Chuaicham, S. Karthikeyan, R. R. Pawar, Y. Xiong, I. Dabo, B. Ohtani, Y. Kim, J. T. Song, T. Ishihara, and K. Sasaki
1/1/2020
Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps
N. E. Kirchner-Hall, W. Zhao, Y. Xiong, I. Timrov, and I. Dabo
3/8/2021
Colloidal Nanoparticles of a Metastable Copper Selenide Phase with Near-Infrared Plasmon Resonance
R. W. Lord, J. Fanghanel, C. F. Holder, I. Dabo, and R. E. Schaak
11/24/2020
Single-step synthesis of oxygen-doped hollow porous graphitic carbon nitride for photocatalytic ciprofloxacin decomposition
C. Chuaicham, K. Sekar, Y. Xiong, V. Balakumar, Y. Mittraphab, K. Shimizu, B. Ohtani, I. Dabo, and K. Sasaki
12/1/2021
Ferroelectric Sr3Zr2O7: Competition between Hybrid Improper Ferroelectric and Antiferroelectric Mechanisms
S. Yoshida, K. Fujita, H. Akamatsu, O. Hernandez, A. Sen Gupta, F. G. Brown, H. Padmanabhan, A. S. Gibbs, T. Kuge, R. Tsuji, S. Murai, J. M. Rondinelli, V. Gopalan, and K. Tanaka
5/28/2018
Phase-Selective Solution Synthesis of Perovskite-Related Cesium Cadmium Chloride Nanoparticles
C. F. Holder, J. Fanghanel, Y. Xiong, I. Dabo, and R. E. Schaak
8/6/2020
Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen
Y. Xiong, Q. T. Campbell, J. Fanghanel, C. K. Badding, H. Wang, N. E. Kirchner-Hall, M. J. Theibault, I. Timrov, J. S. Mondschein, K. Seth, R. R. Katzbaer, A. M. Villarino, B. Pamuk, M. E. Penrod, M. M. Khan, T. Rivera, N. C. Smith, X. Quintana, P. Orbe, C. J. Fennie, S. Asem-Hiablie, J. L. Young, T. G. Deutsch, M. Cococcioni, V. Gopalan, H. D. Abruña, R. E. Schaak, and I. Dabo
1/1/2021

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