Atomically synergistic Zn-Cr catalyst for iso-stoichiometric co-conversion of ethane and CO2 to ethylene and CO

Yang, Ji; Wang, Lu; Wan, Jiawei; El Gabaly, Farid; Fernandes Cauduro, Andre L.; Mills, Bernice E.; Chen, Jeng-Lung; Hsu, Liang-Ching; Lee, Daewon; Zhao, Xiao; Zheng, Haimei; Salmeron, Miquel; Wang, Caiqi; Dong, Zhun; Lin, Hongfei; Somorjai, Gabor A.; Rosner, Fabian; Breunig, Hanna; Prendergast, David; Jiang, De-en; Singh, Seema; Su, Ji

doi:10.1038/s41467-024-44918-8

Title: Atomically synergistic Zn-Cr catalyst for iso-stoichiometric co-conversion of ethane and CO2 to ethylene and CO

Journal Article · 29 January 2024 · Nature Communications

DOI: https://doi.org/10.1038/s41467-024-44918-8 · OSTI ID:2283244

; Wang, Lu;

;

; Fernandes Cauduro, Andre L.; Mills, Bernice E.;

;

; Lee, Daewon;

;

; Dong, Zhun;

;

; Rosner, Fabian;

;

Abstract Developing atomically synergistic bifunctional catalysts relies on the creation of colocalized active atoms to facilitate distinct elementary steps in catalytic cycles. Herein, we show that the atomically-synergistic binuclear-site catalyst (ABC) consisting of $$$${{{{{\rm{Zn}}}}}}^{\delta+}$$$$ ${Zn}^{δ +}$ -O-Cr ⁶⁺ on zeolite SSZ-13 displays unique catalytic properties for iso-stoichiometric co-conversion of ethane and CO ₂ . Ethylene selectivity and utilization of converted CO ₂ can reach 100 % and 99.0% under 500 °C at ethane conversion of 9.6%, respectively. In-situ/ex-situ spectroscopic studies and DFT calculations reveal atomic synergies between acidic Zn and redox Cr sites. $$$${{{{{\rm{Zn}}}}}}^{\delta+}$$$$ ${Zn}^{δ +}$ ( $$$$0 \, < \, \delta \, < \, 2$$$$ $0 < δ < 2$ ) sites facilitate β-C-H bond cleavage in ethane and the formation of Zn-H ^{δ -} hydride, thereby the enhanced basicity promotes CO ₂ adsorption/activation and prevents ethane C-C bond scission. The redox Cr site accelerates CO ₂ dissociation by replenishing lattice oxygen and facilitates H ₂ O formation/desorption. This study presents the advantages of the ABC concept, paving the way for the rational design of novel advanced catalysts.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Sandia National Laboratories (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: USDOE; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; NA0003525; SC0022273

OSTI ID:: 2283244

Report Number(s):: SAND--2024-01097J; 911; PII: 44918

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 15; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
heterogeneous catalysis
materials for energy and catalysis

Title: Atomically synergistic Zn-Cr catalyst for iso-stoichiometric co-conversion of ethane and CO2 to ethylene and CO

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