James Shepherd

Dr. James Shepherd
Assistant Professor
CB E435
  • B.A., M.Sci., University of Cambridge (2005-2009)
  • Ph.D., University of Cambridge (2009-2013)
  • Postdoctoral Fellow, Rice University (2013-2015)
  • Postdoctoral Fellow, Massachusetts Institute of Technology (2015-2017)

Solid-state catalyst design; computational chemistry; theoretical chemistry; electronic structure & reactivity.

Research Interests: 

Metal surfaces are ubiquitous in catalysts – from proton exchange membrane fuel cells to catalytic converters in car exhausts – and we rely on their ability to lower activation energy barriers for kinetically demanding transformations. To undertake catalysis, bonds between the metal surface and adsorbed molecules are made and broken. To design better catalysts, we need to understand where the electrons reside and how they behave during these reactions, i.e. their electronic structure. 

Despite the developments of modern computational chemistry, it remains extremely challenging to characterize these reactions in terms of their elementary steps, reaction intermediates, and kinetic barrier heights. This is because, during the process of bond breaking and formation, the electrons from the molecule are stabilized by delocalization into the solid state electronic structure causing entanglement and electron correlation between the two sub-systems.

Research in the Shepherd Group (starting in the fall semester 2017) will develop new electronic structure theory to understand how single-molecule properties at an interface influence heterogeneous catalysis. 

Questions that provide the basis for graduate projects include: How can we better undertake rational computational design of electrodes for fuel cells? How can we explain the quantum mechanical action of exotic 'hot electrons' thought to speed up chemical reactions? What can we accurately compute about surface defects from first principles? 

Research Images

We will combine band theory and molecular orbital models for materials, hoping to understand how changes in molecular identity and environment is related to catalytic action. Our research philosophy will be to develop effective electronic structure methods by writing robust software and performing careful calculations whose outcomes can be compared to experimental measurements. For this, we will develop close collaborations with the Forbes, Shaw and Daly Groups. 

Focus Areas: