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Enabling Data Science Methods for Catalyst Design and Discovery

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Zachary Ulissi Assistant Professor, Chemical Engineering Carnegie Mellon University zulissi@andrew.cmu.edu ulissigroup.cheme.cmu.edu Enabling Data Science Methods for Catalyst Design and Discovery 1
2 Seh et al Science 2017
CO2 Reduction Electrochemistry H2 Cn Hx Oy CO2 Anode: 2H2 O → O2 + 4(H+ + e- ) Eo ~ 1.23V Cathode: CO2 + m(H+ + e- ) → Cx Hy Oz + nH2 O Eo ~ 0V 2(H+ + e- ) → H2 Eo = 0V
Descriptors for CO2 Electrochemistry 4 Liu et al. Nature Communications 2017 CurrenttoCH4orC2+ hydrocarbons
Relaxation coordinate energy 5 Example: low-coverage thermochemistry relaxation
Increasing complexity in catalyst discovery 6 Pure Surfaces Overlayers, surf. alloys A3 B Alloys, other prototypes Stable alloys, facets beyond (100),(111) Screening at reaction conditions / surface coverages Screening for beneficial defects or segregation Screening complex nanoparticle geometries Hansen et al 2016 Xin et al 2017 Ulissi et al 2018 Kim et al 2018 Greeley et al 2006 Mixed Materials (oxides, metals, etc) Near future 1) Dynamic modular workflows for data generation and organization in catalysis 2) Graph convolutional models in catalysis
7 Direct Enumeration of Possible Calculations bulk composition Low-index surfaces adsorption site adsorbate x15,000,000 x10,000 x200,000
Catalyst Composition Screening for CO2 RR 8 Tran, Ulissi Nature Catalysis 2018
Robust Intermetallics 9tSNE dimensionality reduction from full coordination fingerprint space to two dimensions
Dependency graphs to coordinate tasks 10 GASpy (software development w/ LUIGI https://github.com/ulissigroup/GASpy) Tran, Ulissi et al. JCIM 2018 Define calculations: - Pre-requisite calculations - How to complete calculation if needed - Processing steps
Dependency graphs to coordinate tasks 11 GASpy (software development, https://github.com/ulissigroup/GASpy) Tran, Ulissi et al. JCIM 2018 Vibrational free energy correction (ASE)
Dependency graphs to coordinate tasks 12 GASpy (software development, https://github.com/ulissigroup/GASpy) Tran, Ulissi et al. JCIM 2018 Vibrational free energy correction (ASE) Surface Energy
Dependency graphs to coordinate tasks 13 GASpy (software development, https://github.com/ulissigroup/GASpy) Tran, Ulissi et al. JCIM 2018 Vibrational free energy correction (ASE) Surface Energy “I want the adsorption energy of *CO on a Cu-Cu bridge site on CuPd(111)”
Dependency graphs to coordinate tasks 14 GASpy (software development, https://github.com/ulissigroup/GASpy) Tran, Ulissi et al. JCIM 2018 Vibrational free energy correction (ASE) Surface Energy “I want energies for CO and H on all possible sites on NiGa(110)”
ML / Active Optimization Automation 15 DFT Calculation Database Catalog of Possible Calculations Build model for *CO Build model for *OH Every night: Build models Every night: predict properties for every entry in catalog Every 2 hours: Check queues, schedule calculations Design of Experiments ...
GASpy: current modules • Adsorption energies (with multiple configurations) • Surface energies • Enum./databases of possible catalysts and sites • Coordination-based fingerprints • Daily ML model fitting, prediction, DOE • Daily volcano plot analysis Under development: • Graph convolution prediction methods • Solvation/electrolyte corrections to adsorption energies (w. Joel Varley, LLNL) • Adsorbate configuration/rotation degrees of freedom 16
Surface Science Datasets 1. Common catalyst site descriptors (*CO, *H, *O, *OH, *OOH, *C, …) a. ~100,000 site descriptors across 30+ elements, 1,500 crystals, 20,000 surfaces b. 20,000 each *CO/*H already open/published 2. Surface energy / stability a. ~2,000 surface energies across various compositions, low-index facets, etc17
Graph Convolution Methods for Surface Energy Aini PalizhatiWen Zhong DFT energy slab thickness surface energy Xie & Grossman, Physical Review Letters (2018) (Paper in draft)
Graph Convolution Methods for Adsorption 19 Nianhan Tian, Seoin Back, Kevin Tran, Junwoong Yoon, Zachary Ulissi. JPCL 2019 ΔE Seoin Back Kevin Tran Kaylee Tian
Graph Convolution Methods for Adsorption 20 Nianhan Tian, Seoin Back, Kevin Tran, Junwoong Yoon, Zachary Ulissi. JPCL 2019 ΔE Seoin Back Kevin Tran Kaylee Tian Cheating!!
Graph Convolution Methods for Adsorption 21 Nianhan Tian, Seoin Back, Kevin Tran, Junwoong Yoon, Zachary Ulissi. JPCL 2019 ΔE
Graph Convolution Methods for Adsorption 22 Nianhan Tian, Seoin Back, Kevin Tran, Junwoong Yoon, Zachary Ulissi. JPCL 2019 ΔE
Graph Convolution Methods for Adsorption 23 Nianhan Tian, Seoin Back, Kevin Tran, Junwoong Yoon, Zachary Ulissi. JPCL 2019 ΔE
Graph Convolution Methods for Adsorption 24 dE(CO) Coordination-based model Nianhan Tian, Seoin Back, Kevin Tran, Junwoong Yoon, Zachary Ulissi. JPCL 2019 DFT accuracy DFT Training Structures
Oxygen Evolution Reaction (OER) 25 Anodic reaction in water-splitting cells: 2H2 O -> O2 + 4(H+ + e- ) Assumptions in screen: - Stable structures - No reconstruction - (001) facet or similar is most active Conclusions: - IrOx is not active - SrIrO3 is not active - Few active IrO2 surfaces Jaramillo, Vojvodic et al. Science 2016
Oxygen Evolution Reaction (OER) 26 Anodic reaction in water-splitting cells: 2H2 O -> O2 + 4(H+ + e- ) Missing: other IrOx polymorphs/facets Jaramillo, Vojvodic et al. Science 2016
Challenges 1. In screening for stable compounds and surfaces, are we missing other candidates? 2. How should we look for new surfaces? 3. Human cost of each calculation is very high 27 Bulk Relaxation (+U determin.) Surface Enumeration (facets) Stable Surface Termination Active Site Determination Each point is O(months) in graduate student time
Workflows for Oxide Chemistry 28 ~11 Intensive DFT calculations per facet direction
Workflow reproduces known points and predictions polymorph activity 29
Same CGCNN models fit stability/activity 30
Conclusions ● Surface chemistry is open to similar automation + prediction as for bulks ● Surface challenges will always be data-poor ○ need active learning / active optimization ● Building ML models requires care in what data representation and model testing We’re hiring: please get in touch for post-doc positions! 31
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Enabling Data Science Methods for Catalyst Design and Discovery

  • 1. Zachary Ulissi Assistant Professor, Chemical Engineering Carnegie Mellon University zulissi@andrew.cmu.edu ulissigroup.cheme.cmu.edu Enabling Data Science Methods for Catalyst Design and Discovery 1
  • 2. 2 Seh et al Science 2017
  • 3. CO2 Reduction Electrochemistry H2 Cn Hx Oy CO2 Anode: 2H2 O → O2 + 4(H+ + e- ) Eo ~ 1.23V Cathode: CO2 + m(H+ + e- ) → Cx Hy Oz + nH2 O Eo ~ 0V 2(H+ + e- ) → H2 Eo = 0V
  • 4. Descriptors for CO2 Electrochemistry 4 Liu et al. Nature Communications 2017 CurrenttoCH4orC2+ hydrocarbons
  • 6. Increasing complexity in catalyst discovery 6 Pure Surfaces Overlayers, surf. alloys A3 B Alloys, other prototypes Stable alloys, facets beyond (100),(111) Screening at reaction conditions / surface coverages Screening for beneficial defects or segregation Screening complex nanoparticle geometries Hansen et al 2016 Xin et al 2017 Ulissi et al 2018 Kim et al 2018 Greeley et al 2006 Mixed Materials (oxides, metals, etc) Near future 1) Dynamic modular workflows for data generation and organization in catalysis 2) Graph convolutional models in catalysis
  • 7. 7 Direct Enumeration of Possible Calculations bulk composition Low-index surfaces adsorption site adsorbate x15,000,000 x10,000 x200,000
  • 8. Catalyst Composition Screening for CO2 RR 8 Tran, Ulissi Nature Catalysis 2018
  • 9. Robust Intermetallics 9tSNE dimensionality reduction from full coordination fingerprint space to two dimensions
  • 10. Dependency graphs to coordinate tasks 10 GASpy (software development w/ LUIGI https://github.com/ulissigroup/GASpy) Tran, Ulissi et al. JCIM 2018 Define calculations: - Pre-requisite calculations - How to complete calculation if needed - Processing steps
  • 11. Dependency graphs to coordinate tasks 11 GASpy (software development, https://github.com/ulissigroup/GASpy) Tran, Ulissi et al. JCIM 2018 Vibrational free energy correction (ASE)
  • 12. Dependency graphs to coordinate tasks 12 GASpy (software development, https://github.com/ulissigroup/GASpy) Tran, Ulissi et al. JCIM 2018 Vibrational free energy correction (ASE) Surface Energy
  • 13. Dependency graphs to coordinate tasks 13 GASpy (software development, https://github.com/ulissigroup/GASpy) Tran, Ulissi et al. JCIM 2018 Vibrational free energy correction (ASE) Surface Energy “I want the adsorption energy of *CO on a Cu-Cu bridge site on CuPd(111)”
  • 14. Dependency graphs to coordinate tasks 14 GASpy (software development, https://github.com/ulissigroup/GASpy) Tran, Ulissi et al. JCIM 2018 Vibrational free energy correction (ASE) Surface Energy “I want energies for CO and H on all possible sites on NiGa(110)”
  • 15. ML / Active Optimization Automation 15 DFT Calculation Database Catalog of Possible Calculations Build model for *CO Build model for *OH Every night: Build models Every night: predict properties for every entry in catalog Every 2 hours: Check queues, schedule calculations Design of Experiments ...
  • 16. GASpy: current modules • Adsorption energies (with multiple configurations) • Surface energies • Enum./databases of possible catalysts and sites • Coordination-based fingerprints • Daily ML model fitting, prediction, DOE • Daily volcano plot analysis Under development: • Graph convolution prediction methods • Solvation/electrolyte corrections to adsorption energies (w. Joel Varley, LLNL) • Adsorbate configuration/rotation degrees of freedom 16
  • 17. Surface Science Datasets 1. Common catalyst site descriptors (*CO, *H, *O, *OH, *OOH, *C, …) a. ~100,000 site descriptors across 30+ elements, 1,500 crystals, 20,000 surfaces b. 20,000 each *CO/*H already open/published 2. Surface energy / stability a. ~2,000 surface energies across various compositions, low-index facets, etc17
  • 18. Graph Convolution Methods for Surface Energy Aini PalizhatiWen Zhong DFT energy slab thickness surface energy Xie & Grossman, Physical Review Letters (2018) (Paper in draft)
  • 19. Graph Convolution Methods for Adsorption 19 Nianhan Tian, Seoin Back, Kevin Tran, Junwoong Yoon, Zachary Ulissi. JPCL 2019 ΔE Seoin Back Kevin Tran Kaylee Tian
  • 20. Graph Convolution Methods for Adsorption 20 Nianhan Tian, Seoin Back, Kevin Tran, Junwoong Yoon, Zachary Ulissi. JPCL 2019 ΔE Seoin Back Kevin Tran Kaylee Tian Cheating!!
  • 21. Graph Convolution Methods for Adsorption 21 Nianhan Tian, Seoin Back, Kevin Tran, Junwoong Yoon, Zachary Ulissi. JPCL 2019 ΔE
  • 22. Graph Convolution Methods for Adsorption 22 Nianhan Tian, Seoin Back, Kevin Tran, Junwoong Yoon, Zachary Ulissi. JPCL 2019 ΔE
  • 23. Graph Convolution Methods for Adsorption 23 Nianhan Tian, Seoin Back, Kevin Tran, Junwoong Yoon, Zachary Ulissi. JPCL 2019 ΔE
  • 24. Graph Convolution Methods for Adsorption 24 dE(CO) Coordination-based model Nianhan Tian, Seoin Back, Kevin Tran, Junwoong Yoon, Zachary Ulissi. JPCL 2019 DFT accuracy DFT Training Structures
  • 25. Oxygen Evolution Reaction (OER) 25 Anodic reaction in water-splitting cells: 2H2 O -> O2 + 4(H+ + e- ) Assumptions in screen: - Stable structures - No reconstruction - (001) facet or similar is most active Conclusions: - IrOx is not active - SrIrO3 is not active - Few active IrO2 surfaces Jaramillo, Vojvodic et al. Science 2016
  • 26. Oxygen Evolution Reaction (OER) 26 Anodic reaction in water-splitting cells: 2H2 O -> O2 + 4(H+ + e- ) Missing: other IrOx polymorphs/facets Jaramillo, Vojvodic et al. Science 2016
  • 27. Challenges 1. In screening for stable compounds and surfaces, are we missing other candidates? 2. How should we look for new surfaces? 3. Human cost of each calculation is very high 27 Bulk Relaxation (+U determin.) Surface Enumeration (facets) Stable Surface Termination Active Site Determination Each point is O(months) in graduate student time
  • 28. Workflows for Oxide Chemistry 28 ~11 Intensive DFT calculations per facet direction
  • 29. Workflow reproduces known points and predictions polymorph activity 29
  • 30. Same CGCNN models fit stability/activity 30
  • 31. Conclusions ● Surface chemistry is open to similar automation + prediction as for bulks ● Surface challenges will always be data-poor ○ need active learning / active optimization ● Building ML models requires care in what data representation and model testing We’re hiring: please get in touch for post-doc positions! 31
  • 32. 32