Abstract
A reaction class-based framework for the development of heterogeneous mechanisms is applied to study the (partial) oxidation of ethane over platinum. The rate parameters for the surface chemistry were derived using a systematic application of variational transition state theory (VTST) for adsorption, desorption, and Eley–Rideal reactions coupled with two-dimensional (2D) collision theory for reactions occurring on the surface. The approach removes the need for the experimental determination of surface sticking coefficients and the associated major uncertainties. The barrier heights were determined using the unity bond index–quadratic exponential potential (UBI–QEP) method. The combined gas- and surface-phase chemistry was evaluated against independent data sets obtained from three experimental configurations. The associated 18 cases cover a wide range of residence times, stoichiometries (0.1 < ϕ < 10.4), and inlet pressures (1–12 bar). The work highlights the generality of the VTST approach that is shown to outperform the customary sticking coefficient-based methods for key aspects. A sensitivity analysis highlights the importance of the O2 and CO adsorption pathways.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
