A Blueprint for Photocatalytic Water Splitting: Mapping Multidimensional Compositional Space to Simultaneously Optimize Thermodynamics and Kinetics
Project Personnel
Funding Divisions
Division of Materials Research (DMR), Division of Chemistry (CHE), Division of Chemical, Bioengineering, Environmental, and Transport Systems (CBET), Division of Mathematical Sciences (DMS)
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
Photocatalytic hydrogen evolution mechanisms mediated by stereoactive lone pairs of Sb2VO5 in quantum dot heterostructures
W. Zaheer, C. R. McGranahan, J. R. Ayala, K. Garcia-Pedraza, L. J. Carrillo, A. R. M. Rothfuss, U. Wijethunga, G. Agbeworvi, A. R. Giem, J. L. Andrews, J. V. Handy, S. Perez-Beltran, R. Calderon-Oliver, L. Ma, S. N. Ehrlich, C. Jaye, C. Weiland, D. A. Fischer, D. F. Watson, and S. Banerjee
1/1/2024
Ultrafast Charge Transfer Enhancement in CdS–MoS2 via a Linker Molecule
M. Ciesler, H. Wang, S. Zhang, and D. West
9/22/2023
Linker-Assisted Assembly of Ligand-Bridged CdS/MoS2 Heterostructures: Tunable Light-Harvesting Properties and Ligand-Dependent Control of Charge-Transfer Dynamics and Photocatalytic Hydrogen Evolution
A. R. M. Rothfuss, J. R. Ayala, J. V. Handy, C. R. McGranahan, K. E. García-Pedraza, S. Banerjee, and D. F. Watson
8/10/2023
Effect of Stereochemically Active Electron Lone Pairs on Magnetic Ordering in Trivanadates
G. Agbeworvi, W. Zaheer, J. D. Ponis, J. V. Handy, J. R. Ayala, J. L. Andrews, P. Schofield, C. Jaye, C. Weiland, D. A. Fischer, and S. Banerjee
8/2/2023
Giant excitonic effects in vacancy-ordered double perovskites
F. Zhang, W. Gao, G. J. Cruz, Y. Sun, P. Zhang, and J. Zhao
6/9/2023
Stacking up Electron-Rich and Electron-Deficient Monolayers to Achieve Extraordinary Mid- to Far-Infrared Excitonic Absorption: Interlayer Excitons in the
C 3 B / C 3 N
Bilayer
Z. Tang, G. J. Cruz, F. Jia, Y. Wu, W. Xia, and P. Zhang
4/27/2023
Multivariate hyperspectral data analytics across length scales to probe compositional, phase, and strain heterogeneities in electrode materials
D. A. Santos, J. L. Andrews, B. Lin, L. R. De Jesus, Y. Luo, S. Pas, M. A. Gross, L. Carillo, P. Stein, Y. Ding, B. Xu, and S. Banerjee
12/1/2022
Exploiting the stereoelectronic effects for selective tuning of band edge states of α-SnO:
G W
quasiparticle calculations
Y. Wu, Z. Tang, G. J. Cruz, Y. Yang, W. Zhang, W. Ren, and P. Zhang
8/1/2022
Thermodynamics of Wettability: A Physical Chemistry Laboratory Experiment
R. D. Davidson, T. E. O’Loughlin, T. E. G. Alivio, S. Lim, and S. Banerjee
6/28/2022
Prediction of protected band edge states and dielectric tunable quasiparticle and excitonic properties of monolayer MoSi2N4
Y. Wu, Z. Tang, W. Xia, W. Gao, F. Jia, Y. Zhang, W. Zhu, W. Zhang, and P. Zhang
6/15/2022
Nanostructured block copolymer muscles
C. Lang, E. C. Lloyd, K. E. Matuszewski, Y. Xu, V. Ganesan, R. Huang, M. Kumar, and R. J. Hickey
6/2/2022
Numerical methods for efficient GW calculations and the applications in low-dimensional systems
W. Gao, W. Xia, P. Zhang, J. R Chelikowsky, and J. Zhao
6/1/2022
A deep learned nanowire segmentation model using synthetic data augmentation
B. Lin, N. Emami, D. A. Santos, Y. Luo, S. Banerjee, and B. Xu
4/28/2022
Giant Narrow-Band Optical Absorption and Distinctive Excitonic Structures of Monolayer
C 3 N
and
C 3 B
Z. Tang, G. J. Cruz, Y. Wu, W. Xia, F. Jia, W. Zhang, and P. Zhang
3/28/2022
High-Stability Light-Element Magnetic Superatoms Determined by Hund’s Rule
X. Wu, F. Yu, W. Xie, Z. Liu, Z. Wang, and S. Zhang
3/17/2022
Ultrahigh Photocatalytic CO2 Reduction Efficiency and Selectivity Manipulation by Single‐Tungsten‐Atom Oxide at the Atomic Step of TiO2
Y. Feng, C. Wang, P. Cui, C. Li, B. Zhang, L. Gan, S. Zhang, X. Zhang, X. Zhou, Z. Sun, K. Wang, Y. Duan, H. Li, K. Zhou, H. Huang, A. Li, C. Zhuang, L. Wang, Z. Zhang, and X. Han
3/17/2022
Lone but Not Alone: Precise Positioning of Lone Pairs for the Design of Photocatalytic Architectures
J. V. Handy, W. Zaheer, A. R. M. Rothfuss, C. R. McGranahan, G. Agbeworvi, J. L. Andrews, K. E. García-Pedraza, J. D. Ponis, J. R. Ayala, Y. Ding, D. F. Watson, and S. Banerjee
1/31/2022
Ligand-Assisted Charge-Transfer Mechanism: The Case of CdSe/Cysteine/MoS2 Heterostructures
M. Ciesler, D. West, and S. Zhang
12/22/2021
Quasiparticle band structures of the
4 d
perovskite oxides
SrZr O 3
and
BaZr O 3
G. Lopez-Candales, Z. Tang, G. J. Cruz, W. Xia, F. Jia, and P. Zhang
11/15/2021
Electronic structure modulation of MoS2 by substitutional Se incorporation and interfacial MoO3 hybridization: Implications of Fermi engineering for electrocatalytic hydrogen evolution and oxygen evolution
A. Parija, W. Zaheer, J. Cho, T. E. G. Alivio, S. C. Fakra, M. Al-Hashimi, D. Prendergast, and S. Banerjee
3/1/2021
Quasiparticle band structure of
SrTiO 3
and
BaTiO 3
: A combined
LDA + U
and
G 0 W 0
approach
G. Lopez-Candales, Z. Tang, W. Xia, F. Jia, and P. Zhang
1/19/2021
Dual-stage K+ ion intercalation in V2O5-conductive polymer composites
D. S. Charles, F. Guo, X. Shan, S. Kim, Z. W. Lebens-Higgins, W. Xu, D. Su, L. F. J. Piper, and X. Teng
1/1/2021
Isosymmetric phase transitions, ultrahigh ductility, and topological nodal lines in
α − A g 2 S
Y. Liang, A. S. Ahmad, J. Zhao, G. Song, X. Zhou, J. Ji, W. Zhang, Z. Han, J. Liu, K. Stahl, A. Pakhomova, K. Glazyrin, G. Zhang, W. Zhang, Y. Zhao, R. Yu, S. Wang, and P. Zhang
10/15/2020
Elucidating the Mechanistic Origins of Photocatalytic Hydrogen Evolution Mediated by MoS2/CdS Quantum-Dot Heterostructures
J. Cho, N. S. Suwandaratne, S. Razek, Y. Choi, L. F. J. Piper, D. F. Watson, and S. Banerjee
8/31/2020
Combined subsampling and analytical integration for efficient large-scale GW calculations for 2D systems
W. Xia, W. Gao, G. Lopez-Candales, Y. Wu, W. Ren, W. Zhang, and P. Zhang
8/6/2020
Lattice Anharmonicity of Stereochemically Active Lone Pairs Controls Thermochromic Band Gap Reduction of PbVO3Cl
U. Dang, W. Zaheer, W. Zhou, A. Kandel, M. Orr, R. W. Schwenz, G. Laurita, S. Banerjee, and R. T. Macaluso
7/28/2020
Remarkable Band-Gap Renormalization via Dimensionality of the Layered Material
C 3 B
Y. Wu, W. Xia, Y. Zhang, W. Zhu, W. Zhang, and P. Zhang
7/23/2020
Carrier Dynamics and Transfer across the CdS/MoS2 Interface upon Optical Excitation
K. Cheng, H. Wang, J. Bang, D. West, J. Zhao, and S. Zhang
7/22/2020
High-Fidelity Transfer of Chemical Vapor Deposition Grown 2D Transition Metal Dichalcogenides via Substrate Decoupling and Polymer/Small Molecule Composite
P. Wang, S. Song, A. Najafi, C. Huai, P. Zhang, Y. Hou, S. Huang, and H. Zeng
5/18/2020
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, and L. F. J. Piper
4/17/2020
Benchmarking PBE+D3 and SCAN+rVV10 methods using potential energy surfaces generated with MP2+ΔCCSD(T) calculation
J. Chen, W. Xie, K. Li, S. Zhang, and Y. Sun
1/1/2020
Navigating the design space of inorganic materials synthesis using statistical methods and machine learning
E. J. Braham, R. D. Davidson, M. Al-Hashimi, R. Arróyave, and S. Banerjee
1/1/2020
Flexible crystalline β-Ga2O3solar-blind photodetectors
J. Lai, M. N. Hasan, E. Swinnich, Z. Tang, S. Shin, M. Kim, P. Zhang, and J. Seo
1/1/2020
Type-II heterostructures of α-V2O5 nanowires interfaced with cadmium chalcogenide quantum dots: Programmable energetic offsets, ultrafast charge transfer, and photocatalytic hydrogen evolution
S. Chauhan, A. Sheng, J. Cho, S. A. Razek, N. Suwandaratne, M. Y. Sfeir, L. F. J. Piper, S. Banerjee, and D. F. Watson
12/9/2019
Ultrahigh Photocatalytic Rate at a Single‐Metal‐Atom‐Oxide
C. Wang, A. Li, C. Li, S. Zhang, H. Li, X. Zhou, L. Hu, Y. Feng, K. Wang, Z. Zhu, R. Shao, Y. Chen, P. Gao, S. Mao, J. Huang, Z. Zhang, and X. Han
11/14/2019
Structural water and disordered structure promote aqueous sodium-ion energy storage in sodium-birnessite
X. Shan, F. Guo, D. S. Charles, Z. Lebens-Higgins, S. Abdel Razek, J. Wu, W. Xu, W. Yang, K. L. Page, J. C. Neuefeind, M. Feygenson, L. F. J. Piper, and X. Teng
10/31/2019
Strain in van der Waals epitaxy and evidence for a collective macroscopic effect of a negligibly small perturbation
Z. Zhu, P. Cui, Y. Jia, S. Zhang, and Z. Zhang
7/22/2019
Tunable Type-II
Bi VO 4 / g
-
C 3 N 4
Nanoheterostructures for Photocatalysis Applications
J. Zhang, M. Deng, Y. Yan, T. Xiao, W. Ren, and P. Zhang
4/17/2019
Machine Learning-Directed Navigation of Synthetic Design Space: A Statistical Learning Approach to Controlling the Synthesis of Perovskite Halide Nanoplatelets in the Quantum-Confined Regime
E. J. Braham, J. Cho, K. M. Forlano, D. F. Watson, R. Arròyave, and S. Banerjee
4/11/2019
Prediction of Ti3C2O2 MXene as an effective capturer of formaldehyde
Y. Zhang, Z. Zhou, J. Lan, and P. Zhang
3/1/2019
Prediction of MXene based 2D tunable band gap semiconductors: GW quasiparticle calculations
Y. Zhang, W. Xia, Y. Wu, and P. Zhang
1/1/2019
Significance of hydrogen bonding networks in the proton-coupled electron transfer reactions of photosystem II from a quantum-mechanics perspective
J. Chai, Z. Zheng, H. Pan, S. Zhang, K. V. Lakshmi, and Y. Sun
1/1/2019
The Middle Road Less Taken: Electronic-Structure-Inspired Design of Hybrid Photocatalytic Platforms for Solar Fuel Generation
J. Cho, A. Sheng, N. Suwandaratne, L. Wangoh, J. L. Andrews, P. Zhang, L. F. J. Piper, D. F. Watson, and S. Banerjee
12/13/2018
Quasiparticle electronic structure of honeycomb C
3
N: from monolayer to bulk
Y. Wu, W. Xia, W. Gao, F. Jia, P. Zhang, and W. Ren
11/22/2018
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. Lee, P. Zhang, D. F. Watson, L. F. J. Piper, and S. Banerjee
11/1/2018
Ligand-Directed Stabilization of Ternary Phases: Synthetic Control of Structural Dimensionality in Solution-Grown Cesium Lead Bromide Nanocrystals
J. Cho, and S. Banerjee
8/7/2018
Quasiparticle band structures of CuCl, CuBr, AgCl, and AgBr: The extreme case
W. Gao, W. Xia, Y. Wu, W. Ren, X. Gao, and P. Zhang
7/5/2018
Tuning the Deoxygenation of Bulk-Dissolved Oxygen in Copper
C. Li, P. Zhang, J. Wang, J. A. Boscoboinik, and G. Zhou
4/5/2018
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, and S. P. Ong
3/20/2018
Striping modulations and strain gradients within individual particles of a cathode material upon lithiation
L. R. De Jesus, P. Stein, J. L. Andrews, Y. Luo, B. Xu, and S. Banerjee
1/1/2018
Red phosphorus in its two-dimensional limit: novel clathrates with varying band gaps and superior chemical stabilities
Z. Zhu, P. Cui, X. Cai, M. Xia, Y. Jia, S. Zhang, and Z. Zhang
1/1/2018
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. Luo, J. L. Andrews, J. Jude, C. Jaye, D. A. Fischer, D. Prendergast, L. F. J. Piper, and S. Banerjee
12/12/2017
Theoretical insights into the uranyl adsorption behavior on vanadium carbide MXene
Y. Zhang, Z. Zhou, J. Lan, C. Ge, Z. Chai, P. Zhang, and W. Shi
12/1/2017
Engineering the Near-Edge Electronic Structure of SnSe through Strains
Y. Wu, W. Xia, W. Gao, W. Ren, and P. Zhang
9/11/2017
Influence of ligand shell ordering on dimensional confinement of cesium lead bromide (CsPbBr3) perovskite nanoplatelets
J. Cho, H. Jin, D. G. Sellers, D. F. Watson, D. H. Son, and S. Banerjee
1/1/2017
Programming Interfacial Energetic Offsets and Charge Transfer in β-Pb0.33V2O5/Quantum-Dot Heterostructures: Tuning Valence-Band Edges to Overlap with Midgap States
K. E. Pelcher, C. C. Milleville, L. Wangoh, J. Cho, A. Sheng, S. Chauhan, M. Y. Sfeir, L. F. J. Piper, D. F. Watson, and S. Banerjee
12/15/2016
Phonon instability and pressure-induced isostructural semiconductor-semimetal transition of monoclinic
V O 2
H. He, H. Gao, W. Wu, S. Cao, J. Hong, D. Yu, G. Deng, Y. Gao, P. Zhang, H. Luo, and W. Ren
11/16/2016
Speeding up GW Calculations to Meet the Challenge of Large Scale Quasiparticle Predictions
W. Gao, W. Xia, X. Gao, and P. Zhang
11/11/2016
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Research Highlights
Hybrid Photocatalysts: Tuning Charge Transfer Dynamics and Redox Reactivity with Interfacial Chemistry & Electronic Structure
David Watson (SUNY-Buffalo) and Sarbajit Banerjee (Texas A&M University)
1/1/2023
Flexible Crystalline b-Ga2O3 Solar-blind Photodetectors
Peihong Zhang
1/1/2020
Enhancing the Electrocatalytic Activity of Molybdenum Disulfide
Sarbajit Banerjee
3/9/2021
Closed-loop Design of Heterostructures for Solar Energy Conversion
S. Banerjee (TAMU), D. Watson (U. Buffalo), and L. Piper (Binghamton)
12/13/2018
MGI Outreach in Puerto Rico
S. Banerjee (TAMU), D. Watson (U. Buffalo), and L. Piper (Binghamton)
1/1/2022
Luis De Jesus Named Assistant Professor
Sarbajit Banerjee (TAMU) and David F. Watson (Buffalo)
10/27/2021
AI/ML for Materials Design Workshop
David Watson (SUNY-Buffalo) and Sarbajit Banerjee (Texas A&M University)
1/1/2022
Hyperspectral Data Analytics and Image Analysis Toolsets Across Length Scales
Sarbajit Banerjee, Texas A&M University
1/1/2022
A Physical Chemistry Lab Experiment Demonstrating Tunable Wettability
Sarbajit Banerjee, Texas A&M University
1/1/2022
Super-slick Coatings: Data Driven Design to Application
Sarbajit Banerjee
4/11/2019
An AI-driven Workflow for Accelerated Morphology, Electronic Structure, and Phase Characterization
Sarbajit Banerjee, Texas A&M University
1/1/2022
Luis De Jesus: From Undergraduate to Assist. Prof.
S. Banerjee, D. Watson
1/1/2022
Sarbajit Banerjee awarded the American Chemical Society Diversity Award
Sarbajit Banerjee (TAMU) and David F. Watson (Buffalo)
10/27/2021
View All Highlights