Catalytic conversion reactions in nanoporous systems with concentration-dependent selectivity: Statistical mechanical modeling

Journal Article · Fri May 20 00:00:00 EDT 2016 · Physical Review E

DOI:https://doi.org/10.1103/PhysRevE.93.052137· OSTI ID:1278786

Garcia, Andres ^[1]; Wang, Jing ^[1]; Windus, Theresa L. ^[1]; Sadow, Aaron D. ^[1]; Evans, James W. ^[1]

---

1. Ames Lab. and Iowa State Univ., Ames, IA (United States)

Statistical mechanical modeling is developed to describe a catalytic conversion reaction A → B^c or B^t with concentration-dependent selectivity of the products, B^c or B^t, where reaction occurs inside catalytic particles traversed by narrow linear nanopores. The associated restricted diffusive transport, which in the extreme case is described by single-file diffusion, naturally induces strong concentration gradients. Hence, by comparing kinetic Monte Carlo simulation results with analytic treatments, selectivity is shown to be impacted by strong spatial correlations induced by restricted diffusivity in the presence of reaction and also by a subtle clustering of reactants, A.

• Research Organization: Ames Laboratory (AMES), Ames, IA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: AC02-07CH11358
• OSTI ID: 1278786
• Alternate ID(s): OSTI ID: 1254052
• Report Number(s): IS-J-9017; PLEEE8
• Journal Information: Physical Review E, Vol. 93, Issue 5; ISSN 2470-0045
• Publisher: American Physical Society (APS)
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE