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If you have questions, send an email to NETLinfo@orau.org. Please include the reference code for this opportunity in your email.
Through the Oak Ridge Institute for Science and Education (ORISE) this posting seeks a post-doctoral researcher to engage with National Energy and Technology Laboratories (NETL) teams on the development of high temperature gas sensors for power generation and industrial applications, such as combustion processes, solid oxide fuel cells (SOFCs), aerospace and metal refining industries, which is essential to improve energy efficiency and reduce toxic emissions. However, gas sensors operating at high temperatures encounter many challenging issues, such as thermal shock resistance and long-term stability, sensitivity, reproducibility and selectivity. Solid-state gas sensors operate based on the interaction of sensing materials with the surrounding environment resulting in modifications to the electrochemical potential, the resistivity, the density, and/or the optical properties. Gas adsorption processes relevant for high-temperature operation must show chemical binding energies larger than the thermal energy kT and the bulk reactions begin to play a significant and, in some cases, dominant role in sensing responses at high temperatures. Sensing processes at such high temperatures are complicated and not well understood, so theoretical modeling is needed to explore high-temperature gas sensor mechanisms and support development of practical sensor devices.
To continue our previous research (Wu et al, J. Phys. Chem. C122(2018)22642-49), in this study, the atomistic-level simulations (DFT, MD/MC) will be applied and combined with thermodynamic and optical / electronic property modeling to investigate the sensing mechanisms of functional oxide materials in high temperature gas streams relevant for advanced energy conversion systems. Through close collaboration with in-house experimental teams, the focus of this research and learning opportunity for the candidate will be on i) thermodynamic, electronic and optical properties of pure, defective and doped sensor materials at high temperature through electron-phonon interaction and thermal expansion; ii) gas molecules interacting with pure and defective surfaces of sensor materials; iii) gas sensor pathways and corresponding kinetics; iv) selectivity and stability of sensor materials when sensing gases; and v) improving sensitivity and selectivity by creating defects and doping.
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