Pt8 cluster on alumina under a pressure of hydrogen: Support-dependent reconstruction from first-principles global optimization

Sun, Geng; Alexandrova, Anastassia N.; Sautet, Philippe

doi:10.1063/1.5129296

Title: Pt₈ cluster on alumina under a pressure of hydrogen: Support-dependent reconstruction from first-principles global optimization

Journal Article · 19 November 2019 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5129296 · OSTI ID:1594248

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Univ. of California, Los Angeles, CA (United States); University of California, Los Angeles
Univ. of California, Los Angeles, CA (United States); California NanoSystems Inst., Los Angeles, CA (United States)

Alumina supported Pt nano clusters under hydrogen environment play a crucial role for many heterogeneous catalysis applications. As such, we conducted grand canonical genetic algorithm (GCGA) simulations for supported Pt₈ clusters in hydrogen gas environment to study the intra-cluster, cluster-support, and cluster-adsorbate interactions. Two alumina surfaces, α-Al₂O₃(0001) and $$γ$$-Al₂O₃(100), and two conditions T=600°C, p_H2 = 0.1bar and T=25°C, p_H2 = 1.0 bar were considered corresponding to low and high hydrogen chemical potential $$μ$$_H, respectively. The low free energy ensemble of Pt₈ is decorated by a medium (2–12 H), resp. high (20–30 H), number of hydrogen atoms under equilibrium at low $$μ$$_H, respectively, high $$μ$$_H, and undergoes different morphology transformations on the two surfaces. On α-Al2O3(0001), Pt8 is mostly 3D but very fluxional in structure at low μH and converts to open one-layer 2D structures with minimal fluxionality at high μH, whereas on $$γ$$-Al₂O₃(100), the exact opposite occurs, and Pt₈ clusters present one-layer 2D shapes at low $$μ$$_H and switch into compact 3D shapes under high $$μ$$_H, during which the Pt₈ cluster preserves moderate fluxionality. Further analysis reveals similar Pt–Pt bond length increase when switching from low $$μ$$_H to high $$μ$$_H on both surfaces, though morphology transformations are different. Electronic structure analysis shows the existence of bonding interactions between Pt and Lewis acidic Al³⁺ sites along with the Pt – O interaction, which implies the necessity to include Al neighbors to discuss the electronic structure of small Pt clusters.

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Research Organization:: Univ. of California, Los Angeles, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

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

Grant/Contract Number:: SC0019152; AC02-05CH11231; AC02-06CH11357

OSTI ID:: 1594248

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 19 Vol. 151; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Global optimization
Pt cluster
alumina
cluster fluxionality

Title: Pt8 cluster on alumina under a pressure of hydrogen: Support-dependent reconstruction from first-principles global optimization

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Title: Pt₈ cluster on alumina under a pressure of hydrogen: Support-dependent reconstruction from first-principles global optimization