Welcome From The Chair

Message From The Director of Graduate Admissions

Grad Students/Postdocs

Rachel Getman

Rachel Getman, Graduate Student

Personal Website

http://www.nd.edu/~rgetman

Research Interests

One of the most important and outstanding challenges in environmental catalysis today is the remediation of NOx from emissions. Many NOx remediation technologies involve the oxidation of NO to NO2: NO + 1/2 O2 ↔ NO2. Platinum is the most common NO oxidation catalyst, and recent evidence suggests the (111) face to be the most active for NO oxidation catalysis. I study NO oxidation over the (111) face of Pt using density functional theory, and I use thermodynamics and kinetics to link my data with observed experimental phenomena. The goal of my research is to understand the thermodynamics and kinetics of the NO oxidation reaction over the (111) face of Pt. This understanding will lead to the design of more efficient catalysts for NO oxidation.

Advisor

William Schneider

Publications

Rachel B. Getman and William F. Schneider. DFT-Based Characterization of the Multiple Adsorption Modes of Nitrogen Oxides on Pt(111). J. Phys. Chem. C, 111:389-397, 2007. view abstract Pt is the most common catalyst for NO oxidation to NO2, a key reaction in NOx remediation chemistry. In this work, density functional theory calculations and plane-wave supercell models are used to calculate the energies, charge distributions, and vibrational spectra of the stable and metastable states of adsorbed NO, NO2, and NO3 on Pt(111), the most likely active metal face for this catalytic oxidation. NO, NO2, and NO3 are all strong electron acceptors and bind to the Pt(111) surface via charge donation from the surface. NO and NO2, in particular, exhibit a variety of adsorption geometries, the most favorable at low coverage being those that maximize surface-adsorbate charge transfer through binding to multiple surface Pt. At low coverage, the order of binding energies is NO > NO3> NO2, and the oxidation of adsorbed NO to NO2 is endothermic by 0.78 eV. Higher surface coverages favor migration of NO and NO2 to lower-coordination surface sites due to competition for metal d charge density. These changes in surface binding configurations, along with the general decrease in surface-adsorbate bond energies associated with higher surface coverages, both tend to energetically promote NO conversion to NO2 and are important in describing this catalytic chemistry.

Presentations and Posters

Understanding NO oxidation catalysis on Pt(111) through the use of Density Functional Theory

Presented on May 17, 2006 at Frankenmuth, MI

  • Event: ACS Central Regional Meeting
  • Authors: Rachel B. Getman and William F. Schneider

Investigation of NO oxidation catalysis on Pt(111) usnig Density Functional Theory

Presented on November 17, 2006 at San Francisco, CA

  • Event: AIChE 2006 Annual Meeting
  • Authors: Rachel B. Getman and William F. Schneider

Investigation of NO oxidation catalysis on Pt(111) with regards to reaction conditions

Presented on March 26, 2007 at Chicago, IL

Schools

Michigan Technological University, 1998-2004

Title: BS

Degree: Chemical engineering and business administration

University of Notre Dame, 2004-Present

Title: PhD

Degree: Chemical and Biomolecular Engineering

Images

No images have been uploaded yet.