Unravelling CO oxidation reaction kinetics on single Pd nanoparticles in nanoconfinement using a nanofluidic reactor and DSMC simulations

Deutschmann, 2012 Andersen, 2019, A Practical Guide to Surface Kinetic Monte Carlo Simulations, Frontiers in Chemistry., 7, 202, 10.3389/fchem.2019.00202 Alexander, 1997, The direct simulation Monte Carlo method, Computers in Physics., 11, 588, 10.1063/1.168619 Gimelshein, 2017, DSMC modeling of flows with recombination reactions, Physics of Fluids., 29, 10.1063/1.4986529 Bird, 2011, Chemical Reactions in DSMC, AIP Conference Proceedings., 1333, 1195, 10.1063/1.3562806 Dreyer, 2014, Simulation of gas diffusion in highly porous nanostructures by direct simulation Monte Carlo, Chemical Engineering Science., 105, 69, 10.1016/j.ces.2013.10.038 Pesch, 2015, Gas-solid catalytic reactions with an extended DSMC model, AIChE Journal., 61, 2092, 10.1002/aic.14856 Swapnasrita, 2019, Implementation of parcel method for surface reactions in DSMC, Computers & Fluids., 187, 1, 10.1016/j.compfluid.2019.04.015 Rogal, 2007, CO oxidation at Pd(100): A first-principles constrained thermodynamics study, Physical Review B, 75, 10.1103/PhysRevB.75.205433 Pan, 2019, Vibrational state-specific model for dissociation and recombination of the O2(3Σg−)+O(3P) system in DSMC, The Journal of Chemical Physics, 150, 10.1063/1.5035283 Swaminathan-Gopalan, 2018, Development and validation of a finite-rate model for carbon oxidation by atomic oxygen, Carbon, 137, 313, 10.1016/j.carbon.2018.04.088 Swaminathan-Gopalan, 2019, Construction of finite rate surface chemistry models from pulsed hyperthermal beam experimental data, AIP Advances, 9, 10.1063/1.5082553 Albinsson, 2020, Operando detection of single nanoparticle activity dynamics inside a model pore catalyst material. Science, Advances., 6, eaba7678 Alekseeva, 2017, Grain boundary mediated hydriding phase transformations in individual polycrystalline metal nanoparticles. nature, Communications., 8, 1 Scanlon, 2010, An open source, parallel DSMC code for rarefied gas flows in arbitrary geometries, Computers & Fluids, 39, 2078, 10.1016/j.compfluid.2010.07.014 Roohi, 2016, Collision partner selection schemes in DSMC: From micro/nano flows to hypersonic flows, Physics Reports, 656, 1, 10.1016/j.physrep.2016.08.002 Engel, 1978, A molecular beam investigation of the catalytic oxidation of CO on Pd (111), The Journal of Chemical Physics., 69, 1267, 10.1063/1.436666 Koura, 1992, Variable soft sphere molecular model for air species, Physics of Fluids A: Fluid Dynamics., 4, 1083, 10.1063/1.858262 Bird, G.A. and J.M. Brady, Molecular gas dynamics and the direct simulation of gas flows. Oxford: Clarendon press, Vol. 5. 1994. Amiri-Jaghargh, 2014, DSMC simulation of micro/nano flows using SBT–TAS technique, Computers & Fluids, 102, 266, 10.1016/j.compfluid.2014.07.003 Roohi, 2018, A generalized form of the Bernoulli Trial collision scheme in DSMC: Derivation and evaluation, Journal of Computational Physics, 354, 476, 10.1016/j.jcp.2017.10.033 Kisliuk, 1957, The sticking probabilities of gases chemisorbed on the surfaces of solids, Journal of Physics and Chemistry of Solids., 3, 95, 10.1016/0022-3697(57)90054-9 Kisliuk, 1958, The sticking probabilities of gases chemisorbed on the surfaces of solids—II, Journal of Physics and Chemistry of Solids., 5, 78 Kolasinski, 2012 Engel, 1978, Surface residence times and reaction mechanism in the catalytic oxidation of CO on Pd(111), Chemical Physics Letters., 54, 95, 10.1016/0009-2614(78)85673-5 Engel, 1979, Elementary Steps in the Catalytic Oxidation of Carbon Monoxide on Platinum Metals, Advances in Catalysis., 28, 1 Conrad, 1978, Interactions between oxygen and carbon monoxide on a Pd(111) surface, Surface Science., 76, 323, 10.1016/0039-6028(78)90101-2 Berlowitz, 1988, Kinetics of carbon monoxide oxidation on single-crystal palladium, platinum, and iridium, The Journal of Physical Chemistry., 92, 5213, 10.1021/j100329a030 Hendriksen BLM, S.C. Bobaru SC, Frenken JWM. Oscillatory CO oxidation on Pd(100) studied with in situ scanning tunneling microscopy. Surface Science. 2004; 552(1): 229-242. 10.1016/j.susc.2004.01.025 Guo, 1989, Dependence of effective desorption kinetic parameters on surface coverage and adsorption temperature: CO on Pd(111), The Journal of Chemical Physics., 90, 6761, 10.1063/1.456294 Guo, 1989, Adsorption kinetics and isotopic equilibration of oxygen adsorbed on the Pd(111) surface, The Journal of Chemical Physics., 90, 5787, 10.1063/1.456386 Creighton, 1981, Numerical modeling of steady-state carbon monoxide oxidation on platinum and palladium, The Journal of Physical Chemistry., 85, 703, 10.1021/j150606a019 Snabl, 1997, Surface diffusion of CO molecules on Pd(111) studied with photoelectron emission microscopy, Surface Science., 385, L1016, 10.1016/S0039-6028(97)00435-4 Kaukonen, 1989, Computer simulations studies of the catalytic oxidation of carbon monoxide on platinum metals, The Journal of Chemical Physics., 91, 4380, 10.1063/1.456818 Gao, 2009, CO Oxidation on Pt-Group Metals from Ultrahigh Vacuum to Near Atmospheric Pressures. 2. Palladium and Platinum, The Journal of Physical Chemistry C., 113, 174, 10.1021/jp8077985 Stuve, 1984, CO oxidation on Pd(100): A study of the coadsorption of oxygen and carbon monoxide, Surface Science., 146, 155, 10.1016/0039-6028(84)90235-8 Szanyi, 1994, CO oxidation on palladium. 1. A combined kinetic-infrared reflection absorption spectroscopic study of Pd (100), The Journal of Physical Chemistry., 98, 2972, 10.1021/j100062a038 Zheng, 2002, The Reactivity of Surface Oxygen Phases on Pd(100) Toward Reduction by CO, The Journal of Physical Chemistry B., 106, 1048, 10.1021/jp013395x Goodman, 1995, Model Studies in Catalysis Using Surface Science Probes, Chemical Reviews., 95, 523, 10.1021/cr00035a004 Nakao, 2006, Reaction mechanism and structure of activated complex of CO2 formation in CO oxidation on Pd(110) and Pd(111) surfaces, Catalysis Today., 111, 316, 10.1016/j.cattod.2005.10.043 Blomberg, 2016, Comparison of AP-XPS and PLIF Measurements During CO Oxidation Over Pd Single Crystals, Topics in Catalysis., 59, 478, 10.1007/s11244-015-0524-4 Bunluesin, 1996, A comparison of CO oxidation on ceria-supported Pt, Pd, and Rh, Catalysis Letters., 41, 1, 10.1007/BF00811703 Matsushima, 1975, On the mechanism and kinetics of the CO-oxidation reaction on polycrystalline palladium: I. The reaction paths, Journal of Catalysis., 39, 265, 10.1016/0021-9517(75)90331-0 Matsushima, 1975, On the mechanism and kinetics of the CO-oxidation reaction on polycrystalline palladium: II. The kinetics, Journal of Catalysis., 39, 277, 10.1016/0021-9517(75)90332-2 Hammer, 2001, The NO+CO Reaction Catalyzed by Flat, Stepped, and Edged Pd Surfaces, Journal of Catalysis., 199, 171, 10.1006/jcat.2000.3147 Salo, 2002, Catalytic oxidation of CO on Pd(111), Surface Science., 516, 247, 10.1016/S0039-6028(02)01965-9 Eichler, 2002, CO oxidation on transition metal surfaces: reaction rates from first principles, Surface Science., 498, 314, 10.1016/S0039-6028(01)01805-2 Abbet, 2001, CO Oxidation on a Single Pd Atom Supported on Magnesia, Physical Review Letters., 86, 5950, 10.1103/PhysRevLett.86.5950 Turner JE, Sales BC, Maple MB. Oscillatory oxidation of CO over Pd and Ir catalysts. Surface Science. 1981; 109(3): 591-604. 0.1016/0039-6028(81)90429-5 Piccinin, 2014, CO Oxidation on Pd(111): A First-Principles-Based Kinetic Monte Carlo Study, ACS Catalysis., 4, 2143, 10.1021/cs500377j Zhang, 2001, CO Oxidation on Pd(100) and Pd(111): A Comparative Study of Reaction Pathways and Reactivity at Low and Medium Coverages, Journal of the American Chemical Society., 123, 1166, 10.1021/ja002432f Liu, 2006, Atomistic lattice-gas modeling of CO oxidation on Pd(100): Temperature-programed spectroscopy and steady-state behavior, The Journal of Chemical Physics., 124, 10.1063/1.2186314 Eriksson, 1998, The catalytic oxidation of CO on polycrystalline Pd: experiments and kinetic modeling, Surface Science., 412–413, 430, 10.1016/S0039-6028(98)00462-2 Ehsasi, 1989, Kinetic oscillations in the rate of CO oxidation on Pd(110), Surface Science Letters., 210, L198, 10.1016/0167-2584(89)90803-7 Bekyarova, 1998, CO oxidation on Pd/CeO2–ZrO2 catalysts, Catalysis Today., 45, 179, 10.1016/S0920-5861(98)00212-0 Choi, 1991, CO oxidation over Pd and Cu catalysts IV. Prereduced Al2O3-supported copper, Journal of Catalysis., 131, 22, 10.1016/0021-9517(91)90320-4 Coulston, 1991, The dynamics of CO oxidation on Pd, Rh, and Pt studied by high-resolution infrared chemiluminescence spectroscopy, The Journal of Chemical Physics., 95, 6932, 10.1063/1.461505