Research Highlights

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Catalyzing the Transformation of Waste Plastics into Value-Added Products

Selective catalytic hydrogenolysis provides high-quality, value-added liquid products from polyethylene, enabling upcycling of an untapped feedstock

Dynamic Nuclear Polarization Using Radicals Created by γ-Irradiation

γ-irradiation induced the formation of stable radicals that were used to polarize 29Si and 1H spins in inorganic and organic solids by dynamic nuclear polarization (DNP). γ-irradiation will enable magic angle spinning (MAS) DNP experiments on previously inaccessible non-porous inorganic solids and insoluble polymers.

Interplay between magnetism and superconductivity probed by controlled disorder

Introducing disorder through electron irradiation simultaneously suppresses the magnetic and superconducting transition temperatures. The effects of non-magnetic disorder reveals the non-trivial influence of non-magnetic disorder on coupled superconductivity and magnetism in iron based superconductors.

Rapid Threading of Polymers through Mesoporous Silica for Bioinspired Catalytic Polymer Upcycling

We have proved that polyethylene (PE) threads into silica pores, demonstrated that pores induce all-anti conformation of PE, and described in-and-out polymer motion and its energetics.

Controlling Water-Surface Interactions Enhances Catalytic Performance in C-C Bond Forming Reactions

A new catalyst that allows using water instead of organic solvents in C-C bond forming reactions is presented. A simple method is developed for regulating the dielectric properties of solid-liquid interfaces. This approach can decrease the environmental impact of catalytic conversions.

Squeezed Nanocrystals

We have developed and validated a model which predicts size-independent shapes of metal nanoparticles that are supported on a solid surface and blanketed by a two-dimensional material such as graphene.

Manipulating Coherent Transport in Topologically Protected Surface States

Topology-protected charge transport on surfaces of three-dimensional topological insulators (TIs) is breaking new ground in quantum science and technology.

Ab Initio Simulation of DNP Enhancements

Accelerating the discovery of improved polarizing agents through simulation requires a proper treatment of the concerted dynamics of thousands of spins over several seconds, far exceeding conventional approaches incorporating only a handful of spins. This was achieved by restricted state space methods and a Monte Carlo optimization algorithm to calculate the enhancements directly, without worrying about the timescale of the interactions. This new approach enabled the calculation of DNP enhancements in systems containing upwards of 50 spins allowing for the importance of the spin diffusion and the diffusion barrier to be determined.

Simple stress criterion for navigating phase transformations

Lattice instability criterion is linear in stresses for any stress state in a material.

Stability of metal-sulfur complexes on metal surfaces and ramifications for the fluxional dynamics of surfaces under reaction conditions

Theoretical analysis of the stability of M3S3 complexes on various metal M surfaces, and development of a framework to systematically compare this with the gas-phase behavior.