A Blueprint for Photocatalytic Water Splitting: Mapping Multidimensional Compositional Space to Simultaneously Optimize Thermodynamics and Kinetics

Project Personnel

David Watson

Principal Investigator

State University of New York, Buffalo

Email

Shengbai Zhang

Rensselaer Polytechnic Institute

Email

Louis Piper

State University of New York, Binghamton

Email

Peihong Zhang

State University of New York, Buffalo

Email

Sarbajit Banerjee

Texas A&M University

Email

Funding Divisions

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

Sunlight is a vast source of renewable energy but its intermittent nature means that its utilization requires a means of storing this energy. One attractive approach for solar energy storage is to harness the energy of sunlight to split water into hydrogen and oxygen i.e. solar generated fuels. The solar generated fuels can be combusted to release energy efficiently with water as the only by-product. As a result, this approach avoids the deleterious consequences of greenhouse emissions that accompany the combustion of conventional fossil fuels. The complex cascade of reactions required to harvest sunlight and split water into hydrogen and oxygen present a formidable scientific challenge. The project seeks to develop hybrid materials as the catalyst for water splitting, such that individual components are assembled and function synergistically. The project further works towards employing components that are highly tunable in terms of their energy levels, thereby providing a versatile platform that can be optimized for converting sunlight and water into fuel. Employing a judicious mix of calculations from supercomputers and selective experiments accelerates the rational design of materials for efficient solar energy storage within chemical bonds. The project team mentors young scientists from underrepresented groups and engages K-12 students and teachers in activities that emphasize the opportunities made available by big data and solar energy.

Publications

Hole Extraction by Design in Photocatalytic Architectures Interfacing CdSe Quantum Dots with Topochemically Stabilized Tin Vanadium Oxide
J. L. Andrews, J. Cho, L. Wangoh, N. Suwandaratne, A. Sheng, S. Chauhan, K. Nieto, A. Mohr, K. J. Kadassery, M. R. Popeil, P. K. Thakur, M. Sfeir, D. C. Lacy, T. L. Lee, P. H. Zhang, D. F. Watson, L. F. J. Piper, and S. Banerjee
Nov 2018
Quasiparticle band structures of CuCl, CuBr, AgCl, and AgBr: The extreme case
W. W. Gao, W. Y. Xia, Y. B. Wu, W. Ren, X. Gao, and P. H. Zhang
Jul 2018
Striping modulations and strain gradients within individual particles of a cathode material upon lithiation
L. R. De Jesus, P. Stein, J. L. Andrews, Y. T. Luo, B. X. Xu, and S. Banerjee
Feb 2018
Theoretical insights into the uranyl adsorption behavior on vanadium carbide MXene
Y. J. Zhang, Z. J. Zhou, J. H. Lan, C. C. Ge, Z. F. Chai, P. H. Zhang, and W. Q. Shi
Dec 2017
Mitigating Cation Diffusion Limitations and Intercalation-Induced Framework Transitions in a 1D Tunnel-Structured Polymorph of V2O5
G. A. Horrocks, A. Parija, L. R. De Jesus, L. Wangoh, S. Sallis, Y. T. Luo, J. L. Andrews, J. Jude, C. Jaye, D. A. Fischer, D. Prendergast, L. F. J. Piper, and S. Banerjee
Dec 2017
Engineering the Near-Edge Electronic Structure of SnSe through Strains
Y. B. Wu, W. Y. Xia, W. W. Gao, W. Ren, and P. H. Zhang
Sep 2017
Influence of ligand shell ordering on dimensional confinement of cesium lead bromide (CsPbBr3) perovskite nanoplatelets
J. S. Cho, H. Jin, D. G. Sellers, D. F. Watson, D. H. Son, and S. Banerjee
Aug 2017
Influence of ligand shell ordering on dimensional confinement of cesium lead bromide (CsPbBr3) perovskite nanoplatelets
J. S. Cho, H. Jin, D. G. Sellers, D. F. Watson, D. H. Son, and S. Banerjee
Aug 2017
Phonon instability and pressure-induced isostructural semiconductor-semimetal transition of monoclinic VO2
Huabing He, Heng Gao, Wei Wu, Shixun Cao, Jiawang Hong, Dehong Yu, Guochu Deng, Yanfeng Gao, Peihong Zhang, Hongjie Luo, and Wei Ren
Nov 2016
Speeding up GW Calculations to Meet the Challenge of Large Scale Quasiparticle Predictions
Weiwei Gao, Weiyi Xia, Xiang Gao & Peihong Zhang
Nov 2016
Ultrahigh Photocatalytic CO2 Reduction Efficiency and Selectivity Manipulation by Single-Tungsten-Atom Oxide at the Atomic Step of TiO2
Y. B. Feng, C. Wang, P. X. Cui, C. Li, B. Zhang, L. Y. Gan, S. B. Zhang, X. X. Zhang, X. Y. Zhou, Z. M. Sun, K. W. Wang, Y. Y. Duan, H. Li, K. Zhou, H. W. Huang, A. Li, C. Q. Zhuang, L. H. Wang, Z. Zhang, X. D. Han
Flexible Crystalline β-Ga2O3 Solar-blind Photodetectors
J. Y. Lai, M. N. Hasan, E. Swinnich, Z. Tang, S. H. Shin, M. Kim, P. H. Zhang, J. H. Seo
A Deep Learned Nanowire Segmentation Model using Synthetic Data Augmentation
B. B. Lin, N. Emami, D. A. Santos, Y. T. Luo, S. Banerjee, B. X. Xu
Giant Narrow-Band Optical Absorption and Distinctive Excitonic Structures of Monolayer C3N and C3B
Z. Tang, G. J. Cruz, Y. B. Wu, W. Y. Xia, F. H. Jia, W. Q. Zhang, P. H. Zhang
High-Stability Light-Element Magnetic Superatoms Determined by Hund's Rule
X. C. Wu, F. M. Yu, W. Y. Xie, Z. Liu, Z. G. Wang, S. B. Zhang
Prediction of Ti3C2O2 MXene as an Effective Capturer of Formaldehyde
Y. J. Zhang, Z. J. Zhou, J. H. Lan, P. H. Zhang
Navigating the Design Space of Inorganic Materials Synthesis using Statistical Methods and Machine Learning
E. J. Braham, R. D. Davidson, M. Al-Hashimi, R. Arroyave, S. Banerjee
Carrier Dynamics and Transfer across the CdS/MoS2 Interface upon Optical Excitation
K. Cheng, H. Wang, J. Bang, D. West, J. J. Zhao, S. B. Zhang
Elucidating the Mechanistic Origins of Photocatalytic Hydrogen Evolution Mediated by MoS2/CdS Quantum-Dot Heterostructures
J. S. Cho, N. S. Suwandaratne, S. Razek, Y. H. Choi, L. F. J. Piper, D. F. Watson, S. Banerjee
Lattice Anharmonicity of Stereochemically Active Lone Pairs Controls Thermochromic Band Gap Reduction of PbVO3Cl
U. Dang, W. Zaheer, W. Y. Zhou, A. Kandel, M. Orr, R. W. Schwenz, G. Laurita, S. Banerjee, R. T. Macaluso
Automated Generation and Ensemble-learned Matching of X-ray Absorption Spectra
C. Zheng, K. Mathew, C. Chen, Y. Chen, H. Tang, A. Dozier, J. J. Kas, F. D. Vila, J. J. Rehr, L. F. J. Piper, K. A. Persson, S. P. Ong
The Middle Road Less Taken: Electronic-Structure-Inspired Design of Hybrid Photocatalytic Platforms for Solar Fuel Generation
J. S. Cho, A. Sheng, N. Suwandaratne, L. Wangoh, J. L. Andrews, P. H. Zhang, L. F. J. Piper, D. F. Watson, S. Banerjee
Tuning the Deoxygenation of Bulk-Dissolved Oxygen in Copper
C. R. Li, P. H. Zhang, J. Y. Wang, J. A. Boscoboinik, G. W. Zhou
Structural Water and Disordered Structure Promote Aqueous Sodium-ion Energy Storage in Sodium-birnessite
X. Q. Shan, F. H. Guo, D. S. Charles, Z. Lebens-Higgins, S. A. Razek, J. P. Wu, W. Q. Xu, W. L. Yang, K. L. Page, J. C. Neuefeind, M. Feygenson, L. F. J. Piper, X. W. Teng
Ultrahigh Photocatalytic Rate at a Single-Metal-Atom-Oxide
C. Wang, A. Li, C. Li, S. B. Zhang, H. Li, X. Y. Zhou, L. M. Hu, Y. B. Feng, K. W. Wang, Z. Zhu, R. W. Shao, Y. H. Chen, P. Gao, S. C. Mao, J. Huang, Z. Zhang, X. D. Han
Quasiparticle Electronic Structure of Honeycomb C3N: From Monolayer to Bulk
Y. B. Wu, W. Y. Xia, W. W. Gao, F. H. Jia, P. H. Zhang, W. Ren
Tunable Type-II BiVO4/g-C3N4 Nanoheterostructures for Photocatalysis Applications
J. H. Zhang, M. S. Deng, Y. A. Yan, T. J. Xiao, W. Ren, P. H. Zhang
Isosymmetric Phase Transitions, Ultrahigh Ductility, and Topological Nodal Lines in α-Ag2S
Y. C. Liang, A. S. Ahmad, J. Z. Zhao, G. Z. Song, X. F. Zhou, J. L. Ji, W. Zhang, Z. L. Han, J. X. Liu, K. Stahl, A. Pakhomova, K. Glazyrin, G. J. Zhang, W. Q. Zhang, Y. S. Zhao, R. Yu, S. M. Wang, P. H. Zhang
Designing Catalysts for Water Splitting based on Electronic Structure Considerations
S. A. Razek, M. R. Popeil, L. Wangoh, J. Rana, N. Suwandaratne, J. L. Andrews, D. F. Watson, S. Banerjee, L. F. J. Piper
Remarkable Band-Gap Renormalization via Dimensionality of the Layered Material C3B
Y. B. Wu, W. Y. Xia, Y. B. Zhang, W. G. Zhu, W. Q. Zhang, P. H. Zhang
Combined Subsampling and Analytical Integration for Efficient Large-scale GW Calculations for 2D Systems
W. Y. Xia, W. W. Gao, G. Lopez-Candales, Y. B. Wu, W. Ren, W. Q. Zhang, P. H. Zhang
Dual-stage K+ Ion Intercalation in V2O5-conductive Polymer Composites
D. S. Charles, F. H. Guo, X. Q. Shan, S. Kim, Z. W. Lebens-Higgins, W. N. Xu, D. Su, L. F. J. Piper, X. W. Teng
Quasiparticle Band Structures of the 4d Perovskite Oxides SrZrO3 and BaZrO3
G. Lopez-Candales, Z. Tang, G. J. Cruz, W. Y. Xia, F. H. Jia, P. H. Zhang
Quasiparticle Band Structure of SrTiO3 and BaTiO3: A Combined LDA + U and G0W0 approach
G. Lopez-Candales, Z. Tang, W. Y. Xia, F. H. Jia, P. H. Zhang