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Materials Discovery, Design and Synthesis


Structure and Dynamics of Materials Interfaces

Program Leader: Miquel Salmeron
Co-PI's: David Prendergast, Gabor A. Somorjai, Peidong Yang

The objective of this program is to obtain a fundamental understanding of the structure and dynamics of materials interfaces with gas and liquid environments. Interfaces are defined here to include regions extending nanometers to micrometers away from the ideal sharp interface. Focus is on three thrust areas: a) Materials interfaces with gases at ambient pressures: how even weakly absorbed species in the presence of a gas phase establish new equilibrium structures, unknown from traditional surface science studies. b) Materials interfaces with liquids, including electrolyte solvent and solutes as a function of pH and electrical potential, which can lead to preferential dissolution of components. A special case will be the corrosion of metals and its inhibition by absorbed molecules. The interfaces will be investigated microscopically and spectroscopically over length scales of nanometers to micrometers away from the ideal sharp solid-liquid boundary to determine the distribution of the electrolyte chemical structure, ionic solvation and electrical potential. c) Structure and evolution of nano-crystalline materials, particularly multi-metallics, where the interface includes all of the atoms in the material. To accomplish this, new experimental tools will be developed or advanced as needed, and the full power of theoretical methods to guide the design and interpretation of experimental data will be incorporated.


Cheng Hao Wu, Tod A. Pascal, Artem Baskin, Huixin Wang, Hai-Tao Fang, Yi-Sheng Liu, Jinghua Guo, David Prendergast, and Miquel B. Salmeron Molecular-scale structure of electrode-electrolyte interfaces: the case of platinum in aqueous sulfuric acid. J. Am. Chem. Soc. 140 16237 (2018).

Yi-Hsien Lu, Jonathan M. Larson, Artem Baskin, Xiao Zhao, Paul Ashby, David Prendergast, Hans A. Bechtel, Robert Kostecki, and Miquel Salmeron Infrared Nanospectroscopy at the Graphene-Electrolyte Interface. Nano Letters. 19(8) 5388 (2019).

Baran Eren, and Miquel B. Salmeron Predicting Surface Clustering at Ambient Conditions from Thermodynamic Data. J. Phys. Chem. 123(13), 8171 (2018).


Inorganic-Organic Nanocomposites

Program Leader: Ting Xu
Co-PI's: A. Paul Alivisatos, Yi Liu, Rob Ritchie, Miquel Salmeron, Lin-Wang Wang, Jie Yao

The organic/inorganic nanocomposite program aims to design and synthesize organic and inorganic building blocks, and guide their assemblies into functional nanocomposite materials by developing a thorough understanding of interfacial electronic properties with an ultimate goal to generate functional hybrid materials with tailored electrical and optical properties


Jurow, M.; Morgenstern, T.; Eisler, C.; Kang, J.; Penzo, E.; Do, M.; Engelmayer, M.; Osowiecki, W.; Bekenstein, Y.; Tassone, C.; Wang, L.-W.; Alivisatos, A. P.; Brutting, W.; Liu, Y. Manipulating the Transition Dipole Moment of CsPbBr3 Perovskite Nanocrystals for Superior Optical Properties. Nano Lett. (2019).

Evans, K., Xu, T. Self-Assembly of Supramolecular Thin Films: Role of Small Molecule and Solvent Vapor Annealing. Macromolecules, 2019, 52, 2, 639.

S.-W. Hsu, T. Xu. . Tailoring Co-assembly of Nanodiscs and Block Copolymer-Based Supramolecules by Manipulating Interparticle Interactions. Macromolecules 2019, 52, 2833.


Physical Chemistry of Inorganic Nanostructures

Program Leader: A. Paul Alivisatos,
Co-PI's: Stephen R. Leone, David Limmer, Eran Rabani, Peidong Yang

This program works to advance the synthetic control of nanocrystals and nanowires for their use in integrated systems; to establish core science and technology for producing, separating, and transporting charges; and to measure and interpret the interactions of nanostructured materials at interfaces, including inorganic-organic, semiconductor-semiconductor, and semiconductor-catalyst interfaces.


M Lai, A Obliger, D Lu, CS Kley, CG Bischak, Q Kong, T Lei, L Dou, NS Ginsberg, DT Limmer, and P Yang. Intrinsic anion diffusivity in lead halide perovskites is facilitated by a soft lattice. Proc. Nat. Acad. Sci. U.S.A. 2018, 115 (47), 11929.

J Gao, L Kidon, E Rabani, and AP Alivisatos Ultrahigh Hot Carrier Transient Photocurrent in Nanocrystal Arrays by Auger Recombination. Nano Lett. 2019, 19 (7), 4804.

MR Hauwiller, LB Frechette, MR Jones, JC Ondry, GM Rotskoff, P Geissler, and AP Alivisatos Unravelling Kinetically-Driven Mechanisms of Gold Nanocrystal Shape Transformations using Graphene Liquid Cell Electron Microscopy. Nano Lett. 2018, 18 (9), 5731.


Adaptive Interfacial Assemblies Towards Structuring Liquids

Program Leader: Thomas Russell
Co-PI's: Paul Ashby, Phillip Geissler, Brett Helms, Alex Zettl

There has been little success in producing materials with dynamic response that spans from liquids to solids, which can address many challenges in next-generation energy technologies. This program focuses on developing a new class of materials, "Structured Liquids", generated by the interfacial formation, assembly and jamming of nanoparticle surfactants. By manipulating the interfacial packing of the NP surfactants using external triggers, to generate a new family of materials that synergistically combines the desirable characteristics of fluids-rapid transport of energy carriers (e.g. electrons or protons), conformability to arbitrary shapes, and controlled dissipation of mechanical energy-with the structural stability of a solid. The results from these studies will lead to revolutionary design strategies for directing the flow of mechanical, electrical or optical energy in materials or systems. We will develop dynamic covalent bonding chemistries and quantitatively characterize nanoparticle assemblies and their dynamic responses across multiple length and time scales. The percolated pathways formed by the jammed NPs present further opportunities to capitalize on the inherent electrical, thermal or plasmonic properties of NPs. Using advanced microscopies, electron and scanning probe, the two dimensional assemblies of nanoparticle surfactants will allow us to address long-standing fundamental problems in glassy materials.


Liu, X.; Kent, N.; Ceballos, A.; Streubel, R.; Jiang, Y.; Chai, Y.; Kim, P. Y.; Forth, J.; Hellman, F.; Shi, S.; Wang, D.; Helms, B. A.; Ashby, P. D.; Fischer, P.; Russell, T. P. Reconfigurable Ferromagnetic Liquid Droplets. Science 2019, 365, 264.

W. Feng, Y. Chai, J. Forth, P.D. Ashby, T.P. Russell, and B.A. Helms. Harnessing Liquid-in-Liquid Printing and Micropatterned Substrates to Fabricate 3-Dimensional All-Liquid Fluidic Devices. Nat. Commun., 2019, 10, 1095.

Gu, P.-Y.; Chai, Y.; Hou, H.; Xie, G.; Jiang, Y.; Xu, Q.-F.; Liu, F.; Ashby, P. D.; Lu, J.-M.; Russell, T. P.. Stabilizing Liquids Using Interfacial Supramolecular Polymerization. Angew. Chem. Int. Ed. 2019, 35, 12240.


Data Driven Synthesis Science (D2S2)

Program Leader:  Gerbrand Ceder
Co-PIs: Paul Alivisatos, Emory Chan, Anubhav Jain, Kristin Persson, Caroline Sutter-Fella

The objective of this program is to develop a data-driven approach to synthesis science by combining text-mining and machine learning, in situ and ex situ characterization of experimental synthesis, and large-scale first-principles modeling, with application to Au-NP synthesis and oxide synthesis.