Dynamic Evolution of Palladium Single Atoms on Anatase Titania Support Determines the Reverse Water–Gas Shift Activity

Chen, Linxiao; Allec, Sarah I.; Nguyen, Manh-Thuong; Kovarik, Libor; Hoffman, Adam S.; Hong, Jiyun; Meira, Debora; Shi, Honghong; Bare, Simon R.; Glezakou, Vassiliki-Alexandra; Rousseau, Roger; Szanyi, János

doi:10.1021/jacs.3c02326

Title: Dynamic Evolution of Palladium Single Atoms on Anatase Titania Support Determines the Reverse Water–Gas Shift Activity

Journal Article · 05 May 2023 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/jacs.3c02326 · OSTI ID:1984061

Chen, Linxiao ^[1];

^[1];

^[1]; Kovarik, Libor ^[1];

^[2]; Hong, Jiyun ^[2]; Meira, Debora ^[3]; Shi, Honghong ^[1]; Bare, Simon R. ^[2];

^[1];

^[4];

^[1]

Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
Univ. of Saskatchewan, Saskatoon, SK (Canada). Canadian Light Source, Inc.
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Research interest in single-atom catalysts (SACs) has been continuously rising. However, the lack of understanding of the dynamic behaviors of SACs during applications hinder catalyst development and mechanistic understanding. Herein, we report on the evolution of active sites over Pd/TiO₂-anatase SAC (Pd₁/TiO₂) in the reverse water-gas shift (rWGS) reaction. Combining kinetics, in-situ characterization, and theory, we show that at T ≥ 350 °C, the reduction of TiO₂ by H₂ alters the coordination environment of Pd, creating Pd sites with partially cleaved Pd-O interfacial bonds and a unique electronic structure that exhibit high intrinsic rWGS activity through the carboxyl pathway. The activation by H₂ is accompanied by the partial sintering of single Pd atoms (Pd₁) into disordered, flat, ~1 nm diameter clusters (Pd_n). The highly active Pd sites in the new coordination environment under H₂ are eliminated by oxidation, which, when performed at high temperature, also re-disperses Pd_n and facilitates the reduction of TiO₂. In contrast, Pd₁ sinters into crystalline, ~5 nm particles (Pd_NP) during CO treatment, deactivating Pd₁/TiO₂. During the rWGS reaction, the two Pd evolution pathways co-exist. The activation by H₂ dominates, leading to the increasing rate with time-on-stream, and steady-state Pd active sites similar with the ones formed under H₂. Finally, this work demonstrates how the coordination environment and nuclearity of metal sites on a SAC evolve during catalysis and pre-treatments, and how their activity is modulated by these behaviors. These insights on SAC dynamics and structure-function relationship are valuable to mechanistic understanding and catalyst design.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

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

Grant/Contract Number:: AC05-76RL01830; FWP 47319; AC02-76SF00515; AC02-05CH11231; AC02-06CH11357

OSTI ID:: 1984061

Alternate ID(s):: OSTI ID: 1986279

Report Number(s):: PNNL-SA-184358

Journal Information:: Journal of the American Chemical Society, Vol. 145, Issue 19; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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anatase titania
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