Adsorption and oxidation of propane and cyclopropane on IrO2(110)

Literature Information

Publication Date 2018-11-08
DOI 10.1039/C8CP06125D
Impact Factor 3.676
Authors

Rachel Martin, Minkyu Kim, Austin Franklin, Yingxue Bian, Aravind Asthagiri, Jason F. Weaver


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Abstract

We investigated the adsorption and oxidation of n-propane and cyclopropane (C3H8 and c-C3H6) on the IrO2(110) surface using temperature programmed reaction spectroscopy (TPRS) and density functional theory (DFT) calculations. We find that the activation of both C3H8 and c-C3H6 is facile on IrO2(110) at low temperature, and that the dissociated alkanes oxidize during TPRS to produce CO, CO2 and H2O above ∼400 K. Propane conversion to propylene is negligible during TPRS for the conditions studied. Our results show that the maximum yield of alkane that oxidizes during TPRS is higher for c-C3H6 compared with C3H8 (∼0.30 vs. 0.18 monolayer) and that pre-hydrogenation of the surface suppresses c-C3H6 oxidation to a lesser extent than C3H8. Consistent with the experimental results, DFT predicts that C3H8 and c-C3H6 form σ-complexes on IrO2(110) and that C–H bond activation of the complexes as well as subsequent dehydrogenation are highly facile via H-transfer to Obr atoms (bridging O-atoms). Our calculations predict that propane conversion to gaseous propylene is kinetically disfavored on IrO2(110) because HObr recombination makes Obr atoms available to promote further dehydrogenation at lower temperatures than those needed for the adsorbed C3H6 intermediate to desorb as propylene. We also present evidence that that the ability for c-C3H6 to activate via ring-opening is responsible for cyclopropane attaining higher reaction yields during TPRS and exhibiting a weaker sensitivity to surface pre-hydrogenation compared with n-propane.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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