D&D4 - Nanoporous Materials

The promise of finding just the right material among millions of hypothetical structures, however, seems remote because of practical limitations. The number of materials we can synthesize, characterize, and fully test is only a tiny fraction of all possibilities. These experimental limitations make it difficult, if not impossible, to systematically search the entire chemical space of these materials. To take full advantage of these materials, we need to develop alternative techniques to rapidly screen large number of possible materials and to obtain fundamental molecular insights into what the ideal material looks like. This is the project D&D4 — Nanoporous Materials Genome: Optical, Catalytic and Electronic Properties.

Related publications (until January 2020)

• V. V. Rybkin, Sampling Potential Energy Surfaces in the Condensed Phase with Many-Body Electronic Structure Methods, Chemistry--A European Journal 26, 362 (2020).
  Group(s): Hutter / Project(s): DD4
• S. L. Anderson, P. G. Boyd, A. Gładysiak, T. N. Nguyen, R. G. Palgrave, D. Kubicki, L. Emsley, D. Bradshaw, M. J. Rosseinsky, B. Smit, K. C. Stylianou, Nucleobase pairing and photodimerization in a biologically derived metal-organic framework nanoreactor, Nature Communications 10, 1612 (2019). [Open Access URL]
  Group(s): Smit, Stylianou / Project(s): DD4
• A. Bouzid, P. Gono, A. Pasquarello, Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics, Journal of Catalysis 375, 135–139 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Pasquarello / Project(s): DD3, DD4
• P. G. Boyd, A. Chidambaram, E. García-Díez, C. P. Ireland, T. D. Daff, R. Bounds, A. Gładysiak, P. Schouwink, S. M. Moosavi, M. M. Maroto-Valer, J. A. Reimer, J. A. R. Navarro, T. K. Woo, S. Garcia, K. C. Stylianou, B. Smit, Data-driven design of metal-organic frameworks for wet flue gas CO₂ capture, Nature 576, 253–256 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Smit, Stylianou / Project(s): DD4
• F. M. Ebrahim, T. N. Nguyen, S. Shyshkanov, A. Gładysiak, P. Favre, A. Zacharia, G. Itskos, P. J. Dyson, K. C. Stylianou, Selective, Fast-Response, and Regenerable Metal--Organic Framework for Sampling Excess Fluoride Levels in Drinking Water, Journal of the American Chemical Society (2019).
  Group(s): Stylianou / Project(s): DD4
• A. Gładysiak, S. M. Moosavi, L. Sarkisov, B. Smit, K. C. Stylianou, Guest-dependent negative thermal expansion in a lanthanide-based metal-organic framework, CrystEngComm 21, 5292–5298 (2019). [Open Access URL]
  Group(s): Smit, Stylianou / Project(s): DD4
• A. Gładysiak, T. N. Nguyen, M. Spodaryk, J. Lee, J. B. Neaton, A. Züttel, K. C. Stylianou, Incarceration of Iodine in a Pyrene-Based Metal--Organic Framework, Chemistry--A European Journal 25, 501–506 (2019).
  Group(s): Stylianou / Project(s): DD4
• A. Gładysiak, T. N. Nguyen, R. Bounds, A. Zacharia, G. Itskos, J. A. Reimer, K. C. Stylianou, Temperature-dependent interchromophoric interaction in a fluorescent pyrene-based metal-organic framework, Chemical Science 10, 6140–6148 (2019). [Open Access URL]
  Group(s): Stylianou / Project(s): DD4
• Z. Guo, F. Ambrosio, A. Pasquarello, Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina, Physical Review Applied 11, 024040 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Pasquarello / Project(s): DD3, DD4
• S. Kampouri, K. C. Stylianou, Dual-Functional Photocatalysis for Simultaneous Hydrogen Production and Oxidation of Organic Substances, ACS Catalysis 9, 4247–4270 (2019).
  Group(s): Stylianou / Project(s): DD4
• A. Mace, S. Barthel, B. Smit, Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field, Journal of Chemical Theory and Computation 15, 2127–2141 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Smit / Project(s): DD4
• B. Meyer, S. Barthel, A. Mace, L. Vannay, B. Guillot, B. Smit, C. Corminboeuf, DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure, The Journal of Physical Chemistry Letters 10, 1482–1488 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Corminboeuf, Smit / Project(s): DD1, DD4
• S. M. Moosavi, A. Chidambaram, L. Talirz, M. Haranczyk, K. C. Stylianou, B. Smit, Capturing chemical intuition in synthesis of metal-organic frameworks, Nature Communications 10, 539 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Smit, Stylianou / Project(s): DD4
• T. Musso, Atomistic Simulations in Surface Chemistry to Interpret Scanning Probe Microscopy Images: A Short Review, CHIMIA 73, 294–298 (2019). [Open Access URL]
  Group(s): Hutter / Project(s): DD4
• P. Oberholzer, E. Tervoort, A. Bouzid, A. Pasquarello, D. Kundu, Oxide versus Nonoxide Cathode Materials for Aqueous Zn Batteries: An Insight into the Charge Storage Mechanism and Consequences Thereof, ACS Applied Materials & Interfaces 11, 674–682 (2019).
  Group(s): Pasquarello / Project(s): VP2, DD3, DD4
• D. Ongari, Y. M. Liu, B. Smit, Can Metal-Organic Frameworks Be Used for Cannabis Breathalyzers?, ACS Applied Materials & Interfaces 11, 34777–34786 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Smit / Project(s): DD4
• D. Ongari, A. V. Yakutovich, L. Talirz, B. Smit, Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks, ACS Central Science 5, 1663–1675 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Smit / Project(s): DD4
• D. Ongari, P. G. Boyd, O. Kadioglu, A. K. Mace, S. Keskin, B. Smit, Evaluating charge equilibration methods to generate electrostatic fields in nanoporous materials, Journal of Chemical Theory and Computation 15, 382 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Smit / Project(s): DD4
• M. Pizzochero, F. Ambrosio, A. Pasquarello, Picture of the wet electron: a localized transient state in liquid water, Chemical Science 10, 7442–7448 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Pasquarello, Yazyev / Project(s): DD4
• T. Poreba, M. Ernst, D. Zimmer, P. Macchi, N. Casati, Pressure-Induced Polymerization and Electrical Conductivity of a Polyiodide, Angewandte Chemie International Edition 58, 6625–6629 (2019).
  Group(s): Macchi / Project(s): DD4
• R. Scatena, Y. T. Guntern, P. Macchi, Electron Density and Dielectric Properties of Highly Porous MOFs: Binding and Mobility of Guest Molecules in Cu₃(BTC)₂ and Zn₃(BTC)₂, Journal of the American Chemical Society 141, 9382–9390 (2019). [Open Access URL]
  Group(s): Macchi / Project(s): DD4
• S. Shyshkanov, T. N. Nguyen, F. M. Ebrahim, K. C. Stylianou, P. J. Dyson, In Situ Formation of Frustrated Lewis Pairs in a Water-Tolerant Metal-Organic Framework for the Transformation of CO₂, Angewandte Chemie International Edition 58, 5371–5375 (2019).
  Group(s): Stylianou / Project(s): DD4
• M. A. Syzgantseva, C. P. Ireland, F. M. Ebrahim, B. Smit, O. A. Syzgantseva, Metal Substitution as the Method of Modifying Electronic Structure of Metal-Organic Frameworks, Journal of the American Chemical Society 141, 6271–6278 (2019). [Open Access URL]
  Group(s): Smit / Project(s): DD4
• J. Wiktor, A. Pasquarello, Electron and Hole Polarons at the BiVO₄-Water Interface, ACS Applied Materials & Interfaces 11, 18423–18426 (2019). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Pasquarello / Project(s): DD4
• F. Ambrosio, J. Wiktor, A. Pasquarello, pH-dependent surface chemistry from first principles: Application to the BiVO₄(010)-water interface, ACS Applied Materials & Interfaces 10, 10011 (2018).
  Group(s): Pasquarello / Project(s): VP2, DD4
• F. Ambrosio, J. Wiktor, A. Pasquarello, pH-dependent catalytic reaction pathway for water splitting at the BiVO₄-water interface from the band alignment, ACS Energy Letters 3, 829 (2018).
  Group(s): Pasquarello / Project(s): VP2, DD4
• F. Ambrosio, Z. Guo, A. Pasquarello, Absolute energy levels of liquid water, The Journal of Physical Chemistry Letters 9, 3212 (2018).
  Group(s): Pasquarello / Project(s): VP2, DD4
• F. Ambrosio, A. Pasquarello, Reactivity and energy level of a localized hole in liquid water, Physical Chemistry Chemical Physics 20, 30281 (2018).
  Group(s): Pasquarello / Project(s): VP2, DD4
• S. Barthel, E. V. Alexandrov, D. M. Proserpio, B. Smit, Distinguishing Metal--Organic Frameworks, Crystal Growth & Design 18, 1738–1747 (2018). [Open Access URL]
  Group(s): Smit / Project(s): DD4
• A. Bouzid, A. Pasquarello, Atomic-scale simulation of electrochemical processes at electrode/water interfaces under referenced bias potential, The Journal of Physical Chemistry Letters 9, 1880 (2018).
  Group(s): Pasquarello / Project(s): VP2, DD3, DD4
• E. Braun, Y. Lee, S. M. Moosavi, S. Barthel, R. Mercado, I. A. Baburin, D. M. Proserpio, B. Smit, Generating carbon schwarzites via zeolite-templating, Proceedings of the National Academy of Science of the USA 115, E8116–E8124 (2018). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Smit / Project(s): DD4
• P. Gono, J. Wiktor, F. Ambrosio, A. Pasquarello, Surface polarons reducing overpotentials of the oxygen evolution reaction, ACS Catalysis 8, 5847 (2018).
  Group(s): Pasquarello / Project(s): VP2, DD3, DD4
• Z. Guo, F. Ambrosio, P. Gono, A. Pasquarello, Alignment of redox levels at semiconductor-water interfaces, Chemistry of Materials 30, 94 (2018).
  Group(s): Pasquarello / Project(s): VP2, DD3, DD4
• Z. Guo, F. Ambrosio, A. Pasquarello, Hole diffusion across leaky amorphous TiO₂ coating layers for catalytic water splitting at photoanodes, Journal of Materials Chemistry A 6, 11804 (2018).
  Group(s): Pasquarello / Project(s): VP2, DD4
• S. Kampouri, T. N. Nguyen, M. Spodaryk, R. G. Palgrave, A. Züttel, B. Smit, K. C. Stylianou, Concurrent Photocatalytic Hydrogen Generation and Dye Degradation Using MIL-125-NH₂ under Visible Light Irradiation, Advanced Functional Materials 28, 1806368 (2018).
  Group(s): Smit, Stylianou / Project(s): DD4
• S. Kampouri, T. N. Nguyen, C. P. Ireland, B. Valizadeh, F. M. Ebrahim, G. Capano, D. Ongari, A. Mace, N. Guijarro, K. Sivula, A. Sienkiewicz, L. Forró, B. Smit, K. C. Stylianou, Photocatalytic hydrogen generation from a visible-light responsive metal-organic framework system: the impact of nickel phosphide nanoparticles, Journal of Materials Chemistry A 6, 2476–2481 (2018).
  Group(s): Smit, Stylianou / Project(s): DD4
• Y. Lee, S. D. Barthel, P. Dłotko, S. M. Moosavi, K. Hess, B. Smit, High-Throughput Screening Approach for Nanoporous Materials Genome Using Topological Data Analysis: Application to Zeolites, Journal of Chemical Theory and Computation 14, 4427–4437 (2018). [Open Access URL]
  Group(s): Smit / Project(s): DD4
• R. Mercado, R. Fu, A. V. Yakutovich, L. Talirz, M. Haranczyk, B. Smit, In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications, Chemistry of Materials 30, 5069–5086 (2018). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Smit, Pizzi / Project(s): DD4, OSP
• S. M. Moosavi, P. G. Boyd, L. Sarkisov, B. Smit, Improving the Mechanical Stability of Metal--Organic Frameworks Using Chemical Caryatids, ACS Central Science 4, 832–839 (2018). [Open Access URL]
  Dataset on Materials Cloud.
  Group(s): Smit / Project(s): DD4
• T. N. Nguyen, S. Kampouri, B. Valizadeh, W. Luo, D. Ongari, O. M. Planes, A. Züttel, B. Smit, K. C. Stylianou, Photocatalytic Hydrogen Generation from a Visible-Light-Responsive Metal--Organic Framework System: Stability versus Activity of Molybdenum Sulfide Cocatalysts, ACS Applied Materials & Interfaces 10, 30035–30039 (2018). [Open Access URL]
  Group(s): Smit, Stylianou / Project(s): DD4
• T. N. Nguyen, F. M. Ebrahim, K. C. Stylianou, Photoluminescent, upconversion luminescent and nonlinear optical metal-organic frameworks: From fundamental photophysics to potential applications, Coordination Chemistry Reviews 377, 259–306 (2018). [Open Access URL]
  Group(s): Stylianou / Project(s): DD4
• L. Talirz, C. A. Pignedoli, Electronic Structure of Atomically Precise Graphene Nanoribbons, 1–35 (2018).
  Group(s): Passerone, Smit / Project(s): DD3, DD4
• J. Wiktor, F. Ambrosio, A. Pasquarello, Role of polarons in water splitting: The case of BiVO₄, ACS Energy Letters 3, 1693 (2018).
  Group(s): Pasquarello / Project(s): VP2, DD4
• J. Wiktor, F. Ambrosio, A. Pasquarello, Mechanism suppressing charge recombination at iodine defects in CH₃NH₃PbI₃ by polaron formation, Journal of Materials Chemistry A 6, 16863 (2018).
  Group(s): Pasquarello / Project(s): VP2, DD4
• J. Wiktor, I. Reshetnyak, M. Strach, M. Scarongella, R. Buonsanti, A. Pasquarello, Sizable excitonic effects undermining the photocatalytic efficiency of β-Cu₂V₂O₇, The Journal of Physical Chemistry Letters 9, 5698 (2018).
  Group(s): Buonsanti, Pasquarello / Project(s): VP2, PP7, DD4
• M. Witman, S. Ling, P. Boyd, S. Barthel, M. Haranczyk, B. Slater, B. Smit, Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites, ACS Central Science 4, 235–245 (2018). [Open Access URL]
  Group(s): Smit / Project(s): DD4
• J. Wiktor, F. Ambrosio, A. Pasquarello, Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water, The Journal of Chemical Physics 147, 216101 (2017).
  Group(s): Pasquarello / Project(s): VP2, DD4