Design and Testing of Nanoalloy Catalysts in 3D Atomic Resolution

The project aims at the discovery of ultra-small, nanometer-sized alloy catalysts to improve the efficiency of fuel cells, mobile power generation, and automotive catalytic converters. State-of-the-art laboratory and computer simulation techniques will be engaged to explore the uncharted design space of bimetallic nanostructures for such applications and implement reductions in cost through partial replacement of precious metals such as platinum by cheaper alternatives. The team of three PIs will synthesize new nanocatalysts using biomimetic approaches, image the positions of all atoms in 3D resolution using the world's most powerful electron microscope, and carry out performance tests in fuel cells in a close feedback loop with predictions by multi-scale modeling and simulation. The development and validation of predictive multi-scale simulation tools will benefit the broader computational user community. New fundamental insight into alloy synthesis and reactivity controls has further potential benefits to improve catalysts for commodity chemicals, magnetic information storage, batteries, sensors, and nanoelectronic devices.

Publications

Atomic-scale identification of active sites of oxygen reduction nanocatalysts

Y. Yang, J. Zhou, Z. Zhao, G. Sun, S. Moniri, C. Ophus, Y. Yang, Z. Wei, Y. Yuan, C. Zhu, Y. Liu, Q. Sun, Q. Jia, H. Heinz, J. Ciston, P. Ercius, P. Sautet, Y. Huang, and J. Miao

7/8/2024

Adsorption and Diffusion of Oxygen on Pure and Partially Oxidized Metal Surfaces in Ultrahigh Resolution

K. Kanhaiya, and H. Heinz

6/22/2022

Binding mechanism and binding free energy of amino acids and citrate to hydroxyapatite surfaces as a function of crystallographic facet, pH, and electrolytes

S. E. Hoff, J. Liu, and H. Heinz

1/1/2022

1D PtCo nanowires as catalysts for PEMFCs with low Pt loading

J. Huang, B. Peng, T. Stracensky, Z. Liu, A. Zhang, M. Xu, Y. Liu, Z. Zhao, X. Duan, Q. Jia, and Y. Huang

9/29/2021

Capturing 3D atomic defects and phonon localization at the 2D heterostructure interface

X. Tian, X. Yan, G. Varnavides, Y. Yuan, D. S. Kim, C. J. Ciccarino, P. Anikeeva, M. Li, L. Li, P. Narang, X. Pan, and J. Miao

9/17/2021

Accurate and Compatible Force Fields for Molecular Oxygen, Nitrogen, and Hydrogen to Simulate Gases, Electrolytes, and Heterogeneous Interfaces

S. Wang, K. Hou, and H. Heinz

7/13/2021

Direct correlation of oxygen adsorption on platinum-electrolyte interfaces with the activity in the oxygen reduction reaction

S. Wang, E. Zhu, Y. Huang, and H. Heinz

6/11/2021

Working Mechanisms and Design Principles of Comb-like Polycarboxylate Ether Superplasticizers in Cement Hydration: Quantitative Insights for a Series of Well-Defined Copolymers

A. Javadi, T. Jamil, E. Abouzari-Lotf, M. D. Soucek, and H. Heinz

5/29/2021

Determining the three-dimensional atomic structure of an amorphous solid

Y. Yang, J. Zhou, F. Zhu, Y. Yuan, D. J. Chang, D. S. Kim, M. Pham, A. Rana, X. Tian, Y. Yao, S. J. Osher, A. K. Schmid, L. Hu, P. Ercius, and J. Miao

3/31/2021

Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials

K. Kanhaiya, S. Kim, W. Im, and H. Heinz

1/29/2021

Force field for calcium sulfate minerals to predict structural, hydration, and interfacial properties

R. K. Mishra, K. Kanhaiya, J. J. Winetrout, R. J. Flatt, and H. Heinz

1/1/2021

Involvement of prenucleation clusters in calcium phosphate mineralization of collagen

Y. Ma, S. E. Hoff, X. Huang, J. Liu, Q. Wan, Q. Song, J. Gu, H. Heinz, F. R. Tay, and L. Niu

1/1/2021

Interaction of Poly(methyl acrylate) with Carbon Nanotubes as a Function of CNT Diameter, Chirality, and Temperature

A. Garley, P. J. Arias-Monje, S. E. Hoff, M. Sharp, S. Kumar, and H. Heinz

11/5/2020

Ptychographic atomic electron tomography: Towards three-dimensional imaging of individual light atoms in materials

D. J. Chang, D. S. Kim, A. Rana, X. Tian, J. Zhou, P. Ercius, and J. Miao

11/2/2020

Enhancement of oxygen reduction reaction activity by grain boundaries in platinum nanostructures

E. Zhu, W. Xue, S. Wang, X. Yan, J. Zhou, Y. Liu, J. Cai, E. Liu, Q. Jia, X. Duan, Y. Li, H. Heinz, and Y. Huang

8/13/2020

Understanding the Surface Reactivity of Ligand-Protected Metal Nanoparticles for Biomass Upgrading

L. O. Mark, C. Zhu, J. W. Medlin, and H. Heinz

4/7/2020

Vaporizable endoskeletal droplets via tunable interfacial melting transitions

G. Shakya, S. E. Hoff, S. Wang, H. Heinz, X. Ding, and M. A. Borden

4/3/2020

Atomic electron tomography in three and four dimensions

J. Zhou, Y. Yang, P. Ercius, and J. Miao

4/1/2020

Reactive modeling of Mo3Si oxidation and resulting silica morphology

C. C. Dharmawardhana, J. Zhou, M. Taylor, J. Miao, J. H. Perepezko, and H. Heinz

4/1/2020

Correlating the three-dimensional atomic defects and electronic properties of two-dimensional transition metal dichalcogenides

X. Tian, D. S. Kim, S. Yang, C. J. Ciccarino, Y. Gong, Y. Yang, Y. Yang, B. Duschatko, Y. Yuan, P. M. Ajayan, J. C. Idrobo, P. Narang, and J. Miao

3/9/2020

Interpretable molecular models for molybdenum disulfide and insight into selective peptide recognition

J. Liu, J. Zeng, C. Zhu, J. Miao, Y. Huang, and H. Heinz

1/1/2020

Single- and multi-component chiral supraparticles as modular enantioselective catalysts

S. Li, J. Liu, N. S. Ramesar, H. Heinz, L. Xu, C. Xu, and N. A. Kotov

10/23/2019

Polyacrylonitrile Interactions with Carbon Nanotubes in Solution: Conformations and Binding as a Function of Solvent, Temperature, and Concentration

C. Pramanik, T. Jamil, J. R. Gissinger, D. Guittet, P. J. Arias‐Monje, S. Kumar, and H. Heinz

10/3/2019

Observing crystal nucleation in four dimensions using atomic electron tomography

J. Zhou, Y. Yang, Y. Yang, D. S. Kim, A. Yuan, X. Tian, C. Ophus, F. Sun, A. K. Schmid, M. Nathanson, H. Heinz, Q. An, H. Zeng, P. Ercius, and J. Miao

6/1/2019

Peptide-Assisted 2-D Assembly toward Free-Floating Ultrathin Platinum Nanoplates as Effective Electrocatalysts

E. Zhu, X. Yan, S. Wang, M. Xu, C. Wang, H. Liu, J. Huang, W. Xue, J. Cai, H. Heinz, Y. Li, and Y. Huang

4/30/2019

Adsorption and Substitution of Metal Ions on Hydroxyapatite as a Function of Crystal Facet and Electrolyte pH

A. Garley, S. E. Hoff, N. Saikia, S. Jamadagni, A. Baig, and H. Heinz

4/25/2019

Nanoscale Structure Design for High‐Performance Pt‐Based ORR Catalysts

M. Liu, Z. Zhao, X. Duan, and Y. Huang

12/18/2018

Building two-dimensional materials one row at a time: Avoiding the nucleation barrier

J. Chen, E. Zhu, J. Liu, S. Zhang, Z. Lin, X. Duan, H. Heinz, Y. Huang, and J. J. De Yoreo

12/7/2018

Atomic-Scale Structure and Stress Release Mechanism in Core–Shell Nanoparticles

M. Nathanson, K. Kanhaiya, A. Pryor, J. Miao, and H. Heinz

11/20/2018

Molecular engineering of interphases in polymer/carbon nanotube composites to reach the limits of mechanical performance

C. Pramanik, D. Nepal, M. Nathanson, J. R. Gissinger, A. Garley, R. J. Berry, A. Davijani, S. Kumar, and H. Heinz

9/1/2018

Molecular structure and assembly of peptide-derived nanomaterials

J. Liu, Z. Wang, J. Zeng, and H. Heinz

8/1/2018

Quantitative characterization of high temperature oxidation using electron tomography and energy-dispersive X-ray spectroscopy

J. Zhou, M. Taylor, G. A. Melinte, A. J. Shahani, C. C. Dharmawardhana, H. Heinz, P. W. Voorhees, J. H. Perepezko, K. Bustillo, P. Ercius, and J. Miao

7/6/2018

Understanding Chemical Bonding in Alloys and the Representation in Atomistic Simulations

J. Liu, E. Tennessen, J. Miao, Y. Huang, J. M. Rondinelli, and H. Heinz

5/31/2018

Single-shot 3D coherent diffractive imaging of core-shell nanoparticles with elemental specificity

A. Pryor, A. Rana, R. Xu, J. A. Rodriguez, Y. Yang, M. Gallagher-Jones, H. Jiang, K. Kanhaiya, M. Nathanson, J. Park, S. Kim, S. Kim, D. Nam, Y. Yue, J. Fan, Z. Sun, B. Zhang, D. F. Gardner, C. S. B. Dias, Y. Joti, T. Hatsui, T. Kameshima, Y. Inubushi, K. Tono, J. Y. Lee, M. Yabashi, C. Song, T. Ishikawa, H. C. Kapteyn, M. M. Murnane, H. Heinz, and J. Miao

5/29/2018

Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard–Jones potential

I. L. Geada, H. Ramezani-Dakhel, T. Jamil, M. Sulpizi, and H. Heinz

2/19/2018

Roles of Mo Surface Dopants in Enhancing the ORR Performance of Octahedral PtNi Nanoparticles

Q. Jia, Z. Zhao, L. Cao, J. Li, S. Ghoshal, V. Davies, E. Stavitski, K. Attenkofer, Z. Liu, M. Li, X. Duan, S. Mukerjee, T. Mueller, and Y. Huang

1/3/2018

Nanoscale Structure–Property Relationships of Polyacrylonitrile/CNT Composites as a Function of Polymer Crystallinity and CNT Diameter

J. R. Gissinger, C. Pramanik, B. Newcomb, S. Kumar, and H. Heinz

12/26/2017

: A force field database for cementitious materials including validations, applications and opportunities

R. K. Mishra, A. K. Mohamed, D. Geissbühler, H. Manzano, T. Jamil, R. Shahsavari, A. G. Kalinichev, S. Galmarini, L. Tao, H. Heinz, R. Pellenq, A. C. T. van Duin, S. C. Parker, R. J. Flatt, and P. Bowen

12/1/2017

Carbon Nanotube Dispersion in Solvents and Polymer Solutions: Mechanisms, Assembly, and Preferences

C. Pramanik, J. R. Gissinger, S. Kumar, and H. Heinz

11/29/2017

A streaming multi-GPU implementation of image simulation algorithms for scanning transmission electron microscopy

A. Pryor, C. Ophus, and J. Miao

10/25/2017

GENFIRE: A generalized Fourier iterative reconstruction algorithm for high-resolution 3D imaging

A. Pryor, Y. Yang, A. Rana, M. Gallagher-Jones, J. Zhou, Y. H. Lo, G. Melinte, W. Chiu, J. A. Rodriguez, and J. Miao

9/5/2017

Reliable computational design of biological-inorganic materials to the large nanometer scale using Interface-FF

C. C. Dharmawardhana, K. Kanhaiya, T. Lin, A. Garley, M. R. Knecht, J. Zhou, J. Miao, and H. Heinz

6/19/2017

Three-dimensional holey-graphene/niobia composite architectures for ultrahigh-rate energy storage

H. Sun, L. Mei, J. Liang, Z. Zhao, C. Lee, H. Fei, M. Ding, J. Lau, M. Li, C. Wang, X. Xu, G. Hao, B. Papandrea, I. Shakir, B. Dunn, Y. Huang, and X. Duan

5/12/2017

Nanoparticle decoration with surfactants: Molecular interactions, assembly, and applications

H. Heinz, C. Pramanik, O. Heinz, Y. Ding, R. K. Mishra, D. Marchon, R. J. Flatt, I. Estrela-Lopis, J. Llop, S. Moya, and R. F. Ziolo

2/1/2017

Deciphering chemical order/disorder and material properties at the single-atom level

Y. Yang, C. Chen, M. C. Scott, C. Ophus, R. Xu, A. Pryor, L. Wu, F. Sun, W. Theis, J. Zhou, M. Eisenbach, P. R. C. Kent, R. F. Sabirianov, H. Zeng, P. Ercius, and J. Miao

2/1/2017

Nature of peptide wrapping onto metal nanoparticle catalysts and driving forces for size control

H. Ramezani-Dakhel, N. M. Bedford, T. J. Woehl, M. R. Knecht, R. R. Naik, and H. Heinz

1/1/2017

Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction

M. Li, Z. Zhao, T. Cheng, A. Fortunelli, C. Chen, R. Yu, Q. Zhang, L. Gu, B. V. Merinov, Z. Lin, E. Zhu, T. Yu, Q. Jia, J. Guo, L. Zhang, W. A. Goddard, Y. Huang, and X. Duan

12/16/2016

Tuning the Catalytic Activity of a Metal–Organic Framework Derived Copper and Nitrogen Co-Doped Carbon Composite for Oxygen Reduction Reaction

B. Volosskiy, H. Fei, Z. Zhao, S. Lee, M. Li, Z. Lin, B. Papandrea, C. Wang, Y. Huang, and X. Duan

9/28/2016

Atomic electron tomography: 3D structures without crystals

J. Miao, P. Ercius, and S. J. L. Billinge

9/23/2016

Nanomaterial datasets to advance tomography in scanning transmission electron microscopy

B. D. A. Levin, E. Padgett, C. Chen, M. C. Scott, R. Xu, W. Theis, Y. Jiang, Y. Yang, C. Ophus, H. Zhang, D. Ha, D. Wang, Y. Yu, H. D. Abruña, R. D. Robinson, P. Ercius, L. F. Kourkoutis, J. Miao, D. A. Muller, and R. Hovden

6/7/2016

Morphology and Phase Controlled Construction of Pt–Ni Nanostructures for Efficient Electrocatalysis

J. Ding, L. Bu, S. Guo, Z. Zhao, E. Zhu, Y. Huang, and X. Huang

3/9/2016

Accurate Force Field Parameters and pH Resolved Surface Models for Hydroxyapatite to Understand Structure, Mechanics, Hydration, and Biological Interfaces

T. Lin, and H. Heinz

2/26/2016

Adsorption of biomolecules and polymers on silicates, glasses, and oxides: mechanisms, predictions, and opportunities by molecular simulation

H. Heinz

2/1/2016

Simulations of inorganic–bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities

H. Heinz, and H. Ramezani-Dakhel

1/1/2016

Composition tunable ternary Pt–Ni–Co octahedra for optimized oxygen reduction activity

Z. Zhao, M. Feng, J. Zhou, Z. Liu, M. Li, Z. Fan, O. Tsen, J. Miao, X. Duan, and Y. Huang

1/1/2016

Frontier methods in coherent X-ray diffraction for high-resolution structure determination

M. Gallagher-Jones, J. A. Rodriguez, and J. Miao

1/1/2016

Synthesis of Stable Shape-Controlled Catalytically Active β-Palladium Hydride

Z. Zhao, X. Huang, M. Li, G. Wang, C. Lee, E. Zhu, X. Duan, and Y. Huang

12/10/2015

In situ development of highly concave and composition-confined PtNi octahedra with high oxygen reduction reaction activity and durability

E. Zhu, Y. Li, C. Chiu, X. Huang, M. Li, Z. Zhao, Y. Liu, X. Duan, and Y. Huang

11/25/2015

Seedless Growth of Palladium Nanocrystals with Tunable Structures: From Tetrahedra to Nanosheets

Y. Zhang, M. Wang, E. Zhu, Y. Zheng, Y. Huang, and X. Huang

10/26/2015

Three-dimensional coordinates of individual atoms in materials revealed by electron tomography

R. Xu, C. Chen, L. Wu, M. C. Scott, W. Theis, C. Ophus, M. Bartels, Y. Yang, H. Ramezani-Dakhel, M. R. Sawaya, H. Heinz, L. D. Marks, P. Ercius, and J. Miao

9/21/2015

High-performance transition metal–doped Pt ₃ Ni octahedra for oxygen reduction reaction

X. Huang, Z. Zhao, L. Cao, Y. Chen, E. Zhu, Z. Lin, M. Li, A. Yan, A. Zettl, Y. M. Wang, X. Duan, T. Mueller, and Y. Huang

6/12/2015

Grain rotation and lattice deformation during photoinduced chemical reactions revealed by in situ X-ray nanodiffraction

Z. Huang, M. Bartels, R. Xu, M. Osterhoff, S. Kalbfleisch, M. Sprung, A. Suzuki, Y. Takahashi, T. N. Blanton, T. Salditt, and J. Miao

6/8/2015

Elucidation of Peptide-Directed Palladium Surface Structure for Biologically Tunable Nanocatalysts

N. M. Bedford, H. Ramezani-Dakhel, J. M. Slocik, B. D. Briggs, Y. Ren, A. I. Frenkel, V. Petkov, H. Heinz, R. R. Naik, and M. R. Knecht

5/4/2015

Beyond crystallography: Diffractive imaging using coherent x-ray light sources

J. Miao, T. Ishikawa, I. K. Robinson, and M. M. Murnane