CO2 hydrogenation on Pt, Pt/SiO2 and Pt/TiO2: Importance of synergy between Pt and oxide support

Kattel, Shyam; Yan, Binhang; Chen, Jingguang G.; Liu, Ping

doi:10.1016/j.jcat.2015.12.019

Title: CO₂ hydrogenation on Pt, Pt/SiO₂ and Pt/TiO₂: Importance of synergy between Pt and oxide support

Journal Article · 27 January 2016 · Journal of Catalysis

DOI: https://doi.org/10.1016/j.jcat.2015.12.019 · OSTI ID:1341672

Kattel, Shyam ^[1]; Yan, Binhang ^[2]; Chen, Jingguang G. ^[3]; Liu, Ping ^[1]

Brookhaven National Lab. (BNL), Upton, NY (United States). Chemistry Dept.
Brookhaven National Lab. (BNL), Upton, NY (United States). Chemistry Dept.; Tsinghua Univ., Beijing (China). Dept. of Chemical Engineering
Brookhaven National Lab. (BNL), Upton, NY (United States). Chemistry Dept.; Columbia Univ., New York, NY (United States). Dept. of Chemical Engineering

In this paper we combined density functional theory (DFT), kinetic Monte Carlo (KMC) simulations and experimental measurements to gain insight into the mechanisms of CO₂ conversion by hydrogen on the Pt nanoparticle (NP). The results show that in spite of the presence of active, low-coordinated sites, Pt NP alone is not able to catalyze the reaction due to the weak CO₂ binding on the catalyst. Once CO₂ is stabilized, the hydrogenation of CO₂ to CO via the reverse-water–gas shift (RWGS) reaction is promoted; in contrast, the enhancement for further *CO hydrogenation to CH₄ is less significant and no CH₃OH is observed. The selectivity to CO is mainly determined by CO binding energy and the energetics of *CO hydrogenation to *HCO, while that for CH₄ and CH₃OH is determined by the competition between hydrogenation and C–O bond scission reactions of the *H₂COH species. Using SiO₂ and TiO₂ as the support, Pt NP is able to promote the overall CO₂ conversion, while the impact on the selectivity is rather small. The theoretically predicted trend in activity and selectivity is in good agreement with the experimental results. Finally, the enhanced activity of Pt/oxide over Pt is originated from the sites at the Pt–oxide interface, where the synergy between Pt and oxide plays an important role.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Brookhaven National Laboratory (BNL), Upton, NY (United States)

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

Contributing Organization:: Tsinghua Univ., Beijing (China); Columbia Univ., New York, NY (United States)

Grant/Contract Number:: SC0012704; AC02-05CH11231; AC05-00OR22725

OSTI ID:: 1341672

Alternate ID(s):: OSTI ID: 1398838

Report Number(s):: BNL-113400-2017-JA; R&D Project: CO035; KC0302010

Journal Information:: Journal of Catalysis, Vol. 343; ISSN 0021-9517

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Title: CO2 hydrogenation on Pt, Pt/SiO2 and Pt/TiO2: Importance of synergy between Pt and oxide support

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Title: CO₂ hydrogenation on Pt, Pt/SiO₂ and Pt/TiO₂: Importance of synergy between Pt and oxide support