Alyssa Hensley (ahensley)

Alyssa Hensley

Assistant Professor

Charles V. Schaefer, Jr. School of Engineering and Science

Department of Chemical Engineering and Materials Science


  • PhD (2015) Washington State University (Chemical Engineering)
  • BS (2012) New Mexico Institute of Technology (Chemical Engineering)


My research addresses the knowledge-gap in our ability to connect the in situ chemical composition and structure of heterogeneous catalysts to the selective activation of chemical bonds. This addresses two of the grand challenges for heterogeneous catalysis in energy and sustainability this century: (1) production of fuels and value-added chemicals from biomass and plastic waste and (2) accelerated capture and conversion of carbon dioxide. In both of these challenges, there is a critical need for fundamental, nanoscale insight into the surface reactions, accounting for the coverage and configuration dependent interactions between adsorbates and surface components that lead to overlayer formation and catalyst reconstruction under working conditions. Without an accurate, nanoscale picture of the dynamic interplay between adsorbates, catalyst surface structure and composition, and performance, the kinetic and mechanistic properties of multi-component catalysts cannot be effectively and precisely connected to the composition and structure of active sites formed during reaction. This in turn severely limits opportunities for the rational design of complex catalyst materials.

My research group directly tackles this critical need by combining multi-scale computational simulations (i.e. density functional theory, Monte Carlo, molecular dynamics, etc.) with data science techniques (i.e. cluster expansions, regression modeling, machine learning, etc.) to (1) sample the catalytically relevant configuration space for multi-component surfaces under working conditions,(2) identify the rate limiting transition states across a range of multi-component catalysts, and (3) design multi-component surfaces for targeted bond activation. This approach establishes the physically accessible catalytically active sites and enables quantitative connections between nanoscale interactions and experimentally measurable surface structure, composition, and catalytic performance. Our ultimate goal is to discover nanoscale parameters that obviate the need for further experiments because, simply put, we already know the answer.

General Information

Fall Office Hours: Wednesdays 10:00-11:00 AM and Fridays 11:00 AM-12:00 PM, or by appointment


Postdoctoral Fellow - Chemical Engineering and Applied Chemistry - University of Toronto (2018-2021)
Postdoctoral Research Assistant - Chemical Engineering and Bioengineering - Washington State University (2016-2018)

Institutional Service

  • Research Computing Committee Member
  • Research Committee Member
  • Undergraduate Curriculum Committee Member
  • Academic Ambassador Member
  • CEMS Faculty Search Committee Member
  • Graduate Curriculum Committee Member

Professional Service

  • Journal of Physical Chemistry Article Reviewer
  • ACS Catalysis Article Reviewer
  • American Chemical Society Fall 2023 Meeting Symposium Organizer
  • 60-year Anniversary of the Journal of Catalysis Symposium Contributer
  • 28th Meeting of the North American Catalysis Society Session Chair
  • Energy & Fuels Article Reviewer
  • Industrial & Engineering Chemistry Research Article Reviewer
  • Department of Energy Proposal Reviewer
  • Journal of Catalysis Article Reviewer
  • National Science Foundation Panelist
  • Applied Catalysis A Article Reviewer
  • 2022 American Institute of Chemical Engineers Annual Meeting Session Chair
  • American Chemical Society Fall 2022 Meeting Symposium Organizer
  • National Science Foundation Panelist
  • Catalysts Article Reviewer
  • 27th North American Catalysis Society Meeting Session Chair
  • Nature Communications Article Reviewer
  • Chemical Engineering Journal Article Reviewer
  • 2021 American Institute of Chemical Engineers Annual Meeting Session Chair
  • National Science Foundation Panelist


Assistant Professor - Chemical Engineering and Materials Science - Stevens Institute of Technology (2021-Present)

Professional Societies

  • ACS – American Chemical Society Member
  • AIChE – American Institute of Chemical Engineers Member

Selected Publications

Guiding the Design of Oxidation-Resistant Fe-based Single Atom Alloy Catalysts with Insights from Configurational Space. Journal of Chemical Physics 2021, 154, 174709.

Developing Single-Site Pt Catalysts for the Preferential Oxidation of CO: A Surface Science and First Principles-Guided Approach. Applied Catalysis B 2021, 284, 119716.

Catalytic Consequences of Hydrogen Addition Events and Solvent-Adsorbate Interactions during Guaiacol-H2 Reactions at the H2O-Ru(0001) Interface. Journal of Catalysis 2020, 395, 467-482.

The Role of Protons and Hydrides in the Catalytic Hydrogenolysis of Guaiacol at the Ruthenium Nanoparticle–Water Interface. ACS Catalysis 2020, 10, 12310-12332.

Coverage-Dependent Adsorption of Hydrogen on Fe (100): Determining Catalytically Relevant Surface Structures via Lattice Gas Models. The Journal of Physical Chemistry C 2020, 124, 7254-7266.

Thermodynamic Stability of Nitrogen Functionalities and Defects in Graphene and Graphene Nanoribbons from First Principles. Carbon 2019, 152, 715-726.

Benchmarking the Accuracy of Coverage-Dependent Models: Adsorption and Desorption of Benzene on Pt(111) and Pt3Sn(111) from First Principles. Progress in Surface Science 2019, 92, 100538.

An Atomic-Scale View of Single-Site Pt Catalysis for Low-Temperature CO Oxidation. Nature Catalysis 2018, 1, 192-198.

Mechanistic Effects of Water on the Fe-Catalyzed Hydrodeoxygenation of Phenol - The Role of Brønsted Acid Sites. ACS Catalysis 2018, 8, 2200-2208.

Phenol Deoxygenation Mechanisms on Fe (110) and Pd (111). ACS Catalysis 2015, 5, 523-536.

Synergistic Catalysis between Pd and Fe in Gas Phase Hydrodeoxygenation of m-Cresol. ACS Catalysis 2014, 4, 3335-3345.

Tailoring the Adsorption of Benzene of PdFe Surfaces: A Density Functional Theory Study. The Journal of Physical Chemistry C 2013, 117, 24317-24328.

Carbon-Supported Bimetallic Pd-Fe Catalysts for Vapor-Phase Hydrodeoxygenation. Journal of Catalysis 2013, 306, 47-57.


CHE 233: Chemical Engineering Thermodynamics
CHE 650: Reactor Design