Dr. C. Heath Turner
- Department Head
Areas of Research
- Simulations of Nanomaterials
- Computational Screening of CO2 Solvents
- Environmental Catalysis Modeling
- Interfacial Phenomena
- Ph.D., Chemical Engineering, North Carolina State University, 2002
- M.S., Chemical Engineering, North Carolina State University, 1999
- B.S., Chemical Engineering, Auburn University, 1996
Dr. Heath Turner’s group uses computer simulations to investigate adsorption and reactions on surfaces and at interfaces. Their work helps guide the synthesis of new nanomaterials, identify new catalysts for environmental applications, and design unique solvent molecules for carbon dioxide separation technologies.
The Turner group uses molecular simulations and quantum mechanical calculations to screen new materials for a variety of clean energy technologies. In the field of catalysis, we are using kinetic Monte Carlo simulations to help identify an environmentally‐benign route for synthesizing propylene oxide using gold‐based nanoparticles. Also, we are using molecular simulation tools to screen solvents for producing thermoelectric materials, such as Bi2Te3, which can be used to capture waste heat from a variety of sources. In terms of CO2 capture, we are developing efficient simulation tools for quickly screening and identifying effective solvents and polymers for CO2 capture applications. In all projects, we work closely with experimental collaborators, in order to regularly benchmark our models and develop reliable predictions.
PUBLICATIONS AND PATENTS:
- “The Nitric Oxide Dimer Reaction in Carbon Nano-Pores,” D. Srivastava, C. H. Turner, E. Santiso, K. E. Gubbins, Phys. Chem. B 122, 3604 (2018).
- “Effects of TiO2 in Low Temperature Propylene Epoxidation Using Gold Catalysts,” Z. Lu, M. Piernavieja-Hermida, C. H. Turner, Z. Wu, Y. Lei, Phys. Chem. C 122, 1688 (2018).
- “Hydrodeoxygenation of m-Cresol over bimetallic NiFe alloys: Kinetics and Thermodynamics Insight into Reaction Mechanism,” X. Liu, W. An, C. H. Turner, D. E. Resasco, Journal of Catalysis 359, 272 (2018).
- “Hydrodeoxygenation of guaiacol over bimetallic Fe-alloyed (Ni, Pt) surfaces: reaction mechanism, transition-state scaling relations and descriptor for predicting C–O bond scission reactivity,” X. Liu, W. An, Y. Wang, C. H. Turner, D. E. Resasco, Catalysis Science & Technology 8, 2146 (2018).
- “Oxygen Reduction Reaction on Pt(111), Pt(221), and Ni/Au1Pt3(221) Surfaces: Probing Scaling Relationships of Reaction Energetics and Interfacial Composition,” H. Wang, W. An, X. Liu, C. H. Turner, Chemical Engineering Science 184, 239 (2018).
HONORS AND AWARDS:
- NSF CAREER Award
- UA-OXE Most Outstanding Faculty Member
- UA-AIChE Most Outstanding Faculty Member