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Charles B. Musgrave

Associate Professor

ECCH 112

(303)735-0411
charles.musgrave@colorado.edu

Education

PhD, California Institute of Technology, 1994
MS, California Institute of Technology, 1990
BS, University of California at Berkley, 1988

 

Awards

• NSF US-Japan Nanoscience and Technology Young Scientist Exchange Program (2003)
• AIChE NorCal Excellence Award for Academic Teaching (2003)
• Charles Powell Fellow, Stanford University (1997)
• First Feynman Prize in Nanotechnology (1993)

Selected Publications

Mukhopadhyay, A., J. Sanz and C. Musgrave, “First-Principles Investigation of the Structure, Energetics and Electronic Properties of Ru/HfO2 Interfaces,” Journal of Physical Chemistry C, 111, 9203-9210 (2007).

Mukhopadhyay, A. and C. Musgrave, “The Role of Ammonia in the Atomic Layer Deposition of Tungsten Nitride,” Applied Physics Letters, 90, 173120-173122 (2007).

Ardalan, P., N. Davani and C. Musgrave, “The Attachment of Alanine and Arginine to the Ge(100)-2x1 Surface,” Journal of Physical Chemistry C, 111, 3692-3699 (2007).

Zhang, G. and C. Musgrave, “Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations,” Journal of Physical Chemistry A, 111, 1554-1561 (2007).

Filler, M., C. Musgrave and S. Bent, “Carbon-Oxygen Coupling in the Reaction of Formaldehyde on Ge(100)−2×1,” Journal of Physical Chemistry C, 111, 1739-1746 (2007).

Research Interests

Catalysis for energy conversion and storage, photovoltaics, batteries, atomic and molecular layer deposition, nanotechnology

Our research program focuses on using quantum mechanics to simulate molecular processes in important engineering problems. Our approach is fundamental and interdisciplinary and combines quantum mechanics, chemical kinetics, and surface, interfacial and materials chemistry. We aim to develop a fundamental molecular and mechanistic understanding of the processes underlying important technologies and to exploit this understanding to computationally prototype and design new engineering solutions. Problems we investigate include the discovery and design of catalysts and materials for the conversion and storage of energy, and the chemistry of materials processing for microelectronics, nanofabrication, data storage and biomaterials.

Molecular Engineering of Catalysts for Energy Conversion and Storage

We use quantum simulations to discover and design molecules for the conversion and storage of energy, including; catalysts for the conversion of methane to methanol and other valuable liquid products, catalysts to produce and convert syngas, catalysts to release hydrogen for chemical storage of hydrogen and molecular dyes for dye sensitized solar cells. The discovery of an economical, low-temperature and selective catalyst for conversion of methane to valuable liquid products would have enormous impact. Vast reserves of remote natural gas are either left untapped or squandered through venting, flaring or reinjection because of cost of transporting gases. However, conversion of methane to select liquid products would greatly reduce transportation costs and produce energy and valuable chemical commodities. We are also investigating catalysts for converting syngas to various products, including ethanol, catalysts for releasing hydrogen from chemical storage species, such as ammonia borane, and photocatalysts to produce fuels. Finally, we also use quantum simulations to investigate molecules and quantum dots as the photoactive materials in photovoltaics.

Atomic and Molecular Layer Deposition

Atomic Layer Deposition and Molecular Layer Deposition are nanofabrication technologies capable of producing ultrathin, uniform and conformal films with precise thicknesses, structures and compositions. Applications have included thin films for microelectronics and thin film displays, although many new applications are being explored including coatings for biocompatibility, batteries and ultracapacitors, fuel cells and photovoltaics. We study the mechanisms of these powerful nanofabrication techniques to develop a fundamental understanding of their chemistry, which we aim to exploit to accelerate their development and extend their application.

Electronic Structure of Interfaces

Interfaces between specific dissimilar materials have properties that enable various technologies including photovoltaics, flash memory, transistors, fuel cells and batteries. We simulate the electronic properties of novel interface structures to computationally study, design and develop new interface technologies for energy, microelectronics, information storage and biomaterials technologies. Interfaces we investigate include those between metals and dielectrics, dielectrics and semiconductors, molecular dyes and dielectrics, amino acids and semiconductors and organic molecules and quantum dots.