Understanding the Intrinsic Surface Reactivity of Single-Layer and Multilayer PdO(101) on Pd(100)

Mehar, Vikram; Kim, Minkyu; Shipilin, Mikhail; Van den Bossche, Maxime; Gustafson, Johan; Merte, Lindsay R.; Hejral, Uta; Grönbeck, Henrik; Lundgren, Edvin; Asthagiri, Aravind; Weaver, Jason F.

doi:10.1021/acscatal.8b02191

Understanding the Intrinsic Surface Reactivity of Single-Layer and Multilayer PdO(101) on Pd(100)

Journal Article · Fri Aug 03 00:00:00 EDT 2018 · ACS Catalysis

DOI:https://doi.org/10.1021/acscatal.8b02191· OSTI ID:1593965

Mehar, Vikram ^[1]; Kim, Minkyu ^[2]; Shipilin, Mikhail ^[3]; ^[4]; ^[3]; Merte, Lindsay R. ^[5]; Hejral, Uta ^[3]; Grönbeck, Henrik ^[4]; ^[3]; Asthagiri, Aravind ^[2]; ^[6]

Univ. of Florida, Gainesville, FL (United States); University of Florida
The Ohio State Univ., Columbus, OH (United States)
Lund Univ. (Sweden)
Chalmers Univ. of Technology, Gothenburg (Sweden)
Malmö Univ. (Sweden)
Univ. of Florida, Gainesville, FL (United States)

In this work, we investigated the intrinsic reactivity of CO on single and multilayer PdO(101) grown on Pd(100) using temperature programmed reaction spectroscopy (TPRS) and reflection absorption infrared spectroscopy (RAIRS) experiments as well as density functional theory (DFT) calculations. We find that CO binds more strongly on multilayer than single-layer PdO(101) (~119 vs. 43 kJ/mol), and that CO oxidizes negligibly on single-layer PdO(101) whereas nearly 90% of a saturated layer of CO oxidizes on multilayer PdO(101) during TPRS experiments. RAIRS further shows that CO molecules adsorb on both bridge and atop-Pd_cus sites (coordinatively-unsaturated Pd sites) of single-layer PdO(101)/Pd(100), while CO binds exclusively on atop-Pd_cus sites of multilayer PdO(101). The DFT calculations reproduce the much stronger binding of CO on multilayer PdO(101) as well as the observed binding site preferences, and reveal that the stronger binding is entirely responsible for the higher CO oxidation activity of multilayer PdO(101)/Pd(100). We show that the O-atom below the Pd_cus site, present only on multi-layer PdO(101), modifies the electronic states of the Pd_cus atom in a way that enhances the CO-Pd_cus bonding. Lastly, we show that a precursor-mediated kinetic model, with energetics determined from the present study, predicts that the intrinsic CO oxidation rates achieved on both single and multilayer PdO(101)/Pd(100) can be expected to exceed the gaseous CO diffusion rate to the surface during steady-state CO oxidation at elevated pressures, even though the intrinsic reaction rates are 4-5 orders of magnitude lower on single layer than on multilayer PdO(101)/Pd(100).

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Florida, Gainesville, FL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-03ER15478

OSTI ID:: 1593965

Alternate ID(s):: OSTI ID: 1539515
OSTI ID: 1773794

Journal Information:: ACS Catalysis, Journal Name: ACS Catalysis Journal Issue: 9 Vol. 8; ISSN 2155-5435

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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