Azo(xy) vs Aniline Selectivity in Catalytic Nitroarene Reduction by Intermetallics: Experiments and Simulations

Daniels, Carena L.; Liu, Da-Jiang; Adamson, Marquix S.; Knobeloch, Megan; Vela, Javier

doi:10.1021/acs.jpcc.1c08569

Title: Azo(xy) vs Aniline Selectivity in Catalytic Nitroarene Reduction by Intermetallics: Experiments and Simulations

Journal Article · Wed Oct 27 00:00:00 EDT 2021 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.1c08569· OSTI ID:1833541

Daniels, Carena L. ^[1];

^[2]; Adamson, Marquix S. ^[1]; Knobeloch, Megan ^[1];

^[3]

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

Intermetallic nanoparticles are promising catalysts in hydrogenation and fuel cell technologies. Much is known about the ability of intermetallic nanoparticles to selectively reduce nitro vs alkene, alcohol, or halide functional groups; less is known about their selectivity toward aniline vs azo or azoxy condensation products that result from the reduction of a nitro group alone. Because azo(xy)arenes bear promise as dyes, chemical stabilizers, and building blocks to functional materials but can be difficult to isolate, developing high surface area nanoparticle catalysts that display azo(xy) selectivity is desirable. To address this question, we studied a family of nanocrystalline group 10 metal (Pd, Pt)- and group 14 metal (Ge, Sn, Pb)-containing intermetallics-Pd₂Ge, Pd₂Sn, Pd₃Sn₂, Pd₃Pb, and PtSn-in the catalytic reduction of nitroarenes. In contrast to monometallic Au, Pt, and Pd nanoparticles and "random" PdxSn1 – x nanoalloys, which are selective for aniline, nanoparticles of atomically precise intermetallic Pd₂Ge, Pd₂Sn, Pd₃Sn₂, and PtSn prefer an indirect condensation pathway and have a high selectivity for the azo(xy) products. The only exception is Pd₃Pb, the most active among the intermetallic nanoparticles studied here, which is instead selective for aniline. Employing a novel application of molecular dynamics-based on machine learned potentials within a DeePMD framework-to heterogeneous catalysis, we are able to identify key reaction species on the different types of catalysts employed, furthering our understanding of the unique selectivity of these materials. By demonstrating how intermetallic nanoparticles can be as active yet more selective than other more traditional catalysts, this work provides new physical insights and opens new opportunities in the use of these materials in other important chemical transformations and applications.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1833541

Report Number(s):: IS-J-10,634; 1905066

Journal Information:: Journal of Physical Chemistry. C, Vol. 125, Issue 44; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Azo(xy) vs Aniline Selectivity in Catalytic Nitroarene Reduction by Intermetallics: Experiments and Simulations

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