High Pressure Synthesis of Novel Oxynitride Photocatalysis

Project Personnel

John Parise

Principal Investigator

SUNY Stony Brook

Alexander Orlov

SUNY Stony Brook

Artem Oganov

SUNY Stony Brook

Funding Divisions

Division of Materials Research (DMR)

Although materials synthesis at high pressure has the potential to produce unprecedented and transformative materials, traditional approaches are specialized and labor-intensive, with comparatively low rates of throughput and discovery. By integrating theory, synthesis, and property measurements at Stony Brook with the nation's synchrotron X-ray and neutron facilities, this project aims to unlock the potential of high pressure as a routine tool for solid-state materials discovery. Computational search will provide lists of target compositions along with their predicted properties. These targets can be synthesized using high throughput techniques prior to precise determinations of electronic and catalytic properties. These results constitute a feedback loop that provides insight into better predictive capability. This strategy is particularly suitable in the search for oxynitride photocatalysts for use in hydrogen production from sunlight and water. The application of pressure favors the formation of solids rather than competing reactions that result in breakdown to gaseous products, oxygen and nitrogen. The recent development of active nano-gold co-catalysts allows the team rapidly test the activity of even small amounts of recovered material.

Publications

Reply to “Comment on ‘Synthesis and properties of selenium trihydride at high pressures’ ”
X. Zhang, W. Xu, Y. Wang, S. Jiang, F. A. Gorelli, E. Greenberg, V. B. Prakapenka, and A. F. Goncharov
9/11/2018
Iodine Adsorption in Metal Organic Frameworks in the Presence of Humidity
D. Banerjee, X. Chen, S. S. Lobanov, A. M. Plonka, X. Chan, J. A. Daly, T. Kim, P. K. Thallapally, and J. B. Parise
3/16/2018
Synthesis and properties of selenium trihydride at high pressures
X. Zhang, W. Xu, Y. Wang, S. Jiang, F. A. Gorelli, E. Greenberg, V. B. Prakapenka, and A. F. Goncharov
2/26/2018
Theoretical and Experimental Investigations into Novel Oxynitride Discovery in the GaN-TiO2 System at High Pressure
A. James, M. Esfahani, W. Woerner, A. Sinclair, L. Ehm, A. Oganov, and J. Parise
1/23/2018
High-pressure phase transition of alkali metal–transition metal deuteride Li2PdD2
Y. Yao, E. Stavrou, A. F. Goncharov, A. Majumdar, H. Wang, V. B. Prakapenka, A. Epshteyn, and A. P. Purdy
6/19/2017
Stable high-pressure phases in the H-S system determined by chemically reacting hydrogen and sulfur
A. F. Goncharov, S. S. Lobanov, V. B. Prakapenka, and E. Greenberg
4/10/2017
High-Pressure Synthesis of a Pentazolate Salt
B. A. Steele, E. Stavrou, J. C. Crowhurst, J. M. Zaug, V. B. Prakapenka, and I. I. Oleynik
12/19/2016
Synthesis of Ultra-incompressible sp3-Hybridized Carbon Nitride with 1:1 Stoichiometry
E. Stavrou, S. Lobanov, H. Dong, A. R. Oganov, V. B. Prakapenka, Z. Konôpková, and A. F. Goncharov
9/22/2016
Report on the sixth blind test of organic crystal structure prediction methods
A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya, A. D. Boese, J. G. Brandenburg, P. J. Bygrave, R. Bylsma, J. E. Campbell, R. Car, D. H. Case, R. Chadha, ..., N. Marom, ..., A. R. Oganov, ..., M. E. Tuckerman, et al.
8/1/2016
Metal–organic framework with optimally selective xenon adsorption and separation
D. Banerjee, C. M. Simon, A. M. Plonka, R. K. Motkuri, J. Liu, X. Chen, B. Smit, J. B. Parise, M. Haranczyk, and P. K. Thallapally
6/13/2016
Diverse Chemistry of Stable Hydronitrogens, and Implications for Planetary and Materials Sciences
G. Qian, H. Niu, C. Hu, A. R. Oganov, Q. Zeng, and H. Zhou
5/19/2016
Exploring the Real Ground-State Structures of Molybdenum Dinitride
S. Yu, B. Huang, X. Jia, Q. Zeng, A. R. Oganov, L. Zhang, and G. Frapper
5/11/2016
Hydrogen sulfide at high pressure: Change in stoichiometry
A. F. Goncharov, S. S. Lobanov, I. Kruglov, X. Zhao, X. Chen, A. R. Oganov, Z. Konôpková, and V. B. Prakapenka
5/10/2016
Magnetic Hydrogels from Alkyne/Cobalt Carbonyl-Functionalized ABA Triblock Copolymers
B. Jiang, W. L. Hom, X. Chen, P. Yu, L. C. Pavelka, K. Kisslinger, J. B. Parise, S. R. Bhatia, and R. B. Grubbs
3/24/2016
Combined Theoretical and in Situ Scattering Strategies for Optimized Discovery and Recovery of High-Pressure Phases: A Case Study of the GaN–Nb2O5 System
W. R. Woerner, G. Qian, A. R. Oganov, P. W. Stephens, H. A. N. Dharmagunawardhane, A. Sinclair, and J. B. Parise
3/22/2016
Light Hydrocarbon Adsorption Mechanisms in Two Calcium-Based Microporous Metal Organic Frameworks
A. M. Plonka, X. Chen, H. Wang, R. Krishna, X. Dong, D. Banerjee, W. R. Woerner, Y. Han, J. Li, and J. B. Parise
3/1/2016
Two-dimensional magnetic boron
X. Zhou, A. R. Oganov, Z. Wang, I. A. Popov, A. I. Boldyrev, and H. Wang
2/2/2016
Phase Behavior of Alkyne-Functionalized Styrenic Block Copolymer/Cobalt Carbonyl Adducts and in Situ Formation of Magnetic Nanoparticles by Thermolysis
B. Jiang, D. Nykypanchuk, M. K. Endoh, X. Chen, B. Qian, K. Kisslinger, T. Koga, J. B. Parise, and R. B. Grubbs
1/27/2016
Direct structural evidence of commensurate-to-incommensurate transition of hydrocarbon adsorption in a microporous metal organic framework
D. Banerjee, H. Wang, Q. Gong, A. M. Plonka, J. Jagiello, H. Wu, W. R. Woerner, T. J. Emge, D. H. Olson, J. B. Parise, and J. Li
1/1/2016
Novel superhard B–C–O phases predicted from first principles
S. Wang, A. R. Oganov, G. Qian, Q. Zhu, H. Dong, X. Dong, and M. M. Davari Esfahani
1/1/2016
Simultaneous in Situ X-ray Diffraction and Calorimetric Studies as a Tool To Evaluate Gas Adsorption in Microporous Materials
W. R. Woerner, A. M. Plonka, X. Chen, D. Banerjee, P. K. Thallapally, and J. B. Parise
12/28/2015
Pressure-driven formation and stabilization of superconductive chromium hydrides
S. Yu, X. Jia, G. Frapper, D. Li, A. R. Oganov, Q. Zeng, and L. Zhang
12/2/2015
Rational design of inorganic dielectric materials with expected permittivity
C. Xie, A. R. Oganov, D. Dong, N. Liu, D. Li, and T. T. Debela
11/30/2015
Stable magnesium peroxide at high pressure
S. S. Lobanov, Q. Zhu, N. Holtgrewe, C. Prescher, V. B. Prakapenka, A. R. Oganov, and A. F. Goncharov
9/1/2015
Phagraphene: A Low-Energy Graphene Allotrope Composed of 5–6–7 Carbon Rings with Distorted Dirac Cones
Z. Wang, X. Zhou, X. Zhang, Q. Zhu, H. Dong, M. Zhao, and A. R. Oganov
8/17/2015
Backbone NxH compounds at high pressures
A. F. Goncharov, N. Holtgrewe, G. Qian, C. Hu, A. R. Oganov, M. Somayazulu, E. Stavrou, C. J. Pickard, A. Berlie, F. Yen, M. Mahmood, S. S. Lobanov, Z. Konôpková, and V. B. Prakapenka
6/5/2015
Equations of state of anhydrous AlF3 and AlI3: Modeling of extreme condition halide chemistry
E. Stavrou, J. M. Zaug, S. Bastea, J. C. Crowhurst, A. F. Goncharov, H. B. Radousky, M. R. Armstrong, S. K. Roberts, and J. W. Plaue
6/4/2015
Formation of As-As Interlayer Bonding in the collapsed tetragonal phase of NaFe2As2 under pressure
E. Stavrou, X. Chen, A. R. Oganov, A. F. Wang, Y. J. Yan, X. G. Luo, X. H. Chen, and A. F. Goncharov
5/27/2015
Investigation of exotic stable calcium carbides using theory and experiment
Y. Li, S. Wang, A. R. Oganov, H. Gou, J. S. Smith, and T. A. Strobel
5/11/2015
The phase diagram and hardness of carbon nitrides
H. Dong, A. R. Oganov, Q. Zhu, and G. Qian
5/6/2015
A Novel Phase of Li15Si4 Synthesized under Pressure
Z. Zeng, Q. Zeng, N. Liu, A. R. Oganov, Q. Zeng, Y. Cui, and W. L. Mao
4/14/2015
Prediction of new thermodynamically stable aluminum oxides
Y. Liu, A. R. Oganov, S. Wang, Q. Zhu, X. Dong, and G. Kresse
4/1/2015
Novel compounds in the Zr–O system, their crystal structures and mechanical properties
J. Zhang, A. R. Oganov, X. Li, H. Dong, and Q. Zeng
1/1/2015
Unexpected Reconstruction of theα-Boron (111) Surface
X. Zhou, A. R. Oganov, X. Shao, Q. Zhu, and H. Wang
10/21/2014
Predicting polymeric crystal structures by evolutionary algorithms
Q. Zhu, V. Sharma, A. R. Oganov, and R. Ramprasad
10/15/2014
Exploration of stable compounds, crystal structures, and superconductivity in the Be-H system
S. Yu, Q. Zeng, A. R. Oganov, C. Hu, G. Frapper, and L. Zhang
10/1/2014
Rational design of all organic polymer dielectrics
V. Sharma, C. Wang, R. G. Lorenzini, R. Ma, Q. Zhu, D. W. Sinkovits, G. Pilania, A. R. Oganov, S. Kumar, G. A. Sotzing, S. A. Boggs, and R. Ramprasad
9/17/2014
Novel Hydrogen Hydrate Structures under Pressure
G. Qian, A. O. Lyakhov, Q. Zhu, A. R. Oganov, and X. Dong
7/8/2014
Metastable host-guest structure of carbon
Q. Zhu, O. D. Feya, S. E. Boulfelfel, and A. R. Oganov
7/1/2014
Prediction of the atomic structure and stability for the ensemble of silicon nanoclusters passivated by hydrogen
V. S. Baturin, S. V. Lepeshkin, N. L. Matsko, A. R. Oganov, and Y. A. Uspenskii
5/1/2014
Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions
X. Zhou, X. Dong, A. R. Oganov, Q. Zhu, Y. Tian, and H. Wang
2/26/2014
Evolutionary search for new high-kdielectric materials: methodology and applications to hafnia-based oxides
Q. Zeng, A. R. Oganov, A. O. Lyakhov, C. Xie, X. Zhang, J. Zhang, Q. Zhu, B. Wei, I. Grigorenko, L. Zhang, and L. Cheng
1/9/2014
Variable-composition structural optimization and experimental verification of MnB3and MnB4
H. Niu, X. Chen, W. Ren, Q. Zhu, A. R. Oganov, D. Li, and Y. Li
1/1/2014
Phase transitions and equation of state of forsterite to 90 GPa from single-crystal X-ray diffraction and molecular modeling
G. J. Finkelstein, P. K. Dera, S. Jahn, A. R. Oganov, C. M. Holl, Y. Meng, and T. S. Duffy
1/1/2014
Photocatalytic hydrogen evolution using nanocrystalline gallium oxynitride spinel
H. A. N. Dharmagunawardhane, W. R. Woerner, Q. Wu, H. Huang, X. Chen, A. Orlov, P. G. Khalifah, and J. B. Parise
1/1/2014
BaC: a thermodynamically stable layered superconductor
D. Wang, H. Zhou, C. Hu, A. R. Oganov, Y. Zhong, and G. Rao
1/1/2014
Unexpected Stable Stoichiometries of Sodium Chlorides
W. Zhang, A. R. Oganov, A. F. Goncharov, Q. Zhu, S. E. Boulfelfel, A. O. Lyakhov, E. Stavrou, M. Somayazulu, V. B. Prakapenka, and Z. Konôpková
12/20/2013
Prediction of stable hafnium carbides: Stoichiometries, mechanical properties, and electronic structure
Q. Zeng, J. Peng, A. R. Oganov, Q. Zhu, C. Xie, X. Zhang, D. Dong, L. Zhang, and L. Cheng
12/18/2013

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