Crystallographic dependence of CO2 hydrogenation pathways over HCP-Co and FCC-Co catalysts

Li, Wenhui; Nie, Xiaowa; Yang, Hong; Wang, Xiang; Polo-Garzon, Felipe; Wu, Zili; Zhu, Jie; Wang, Jianyang; Liu, Yi; Shi, Chuan; Song, Chunshan; Guo, Xinwen

doi:10.1016/j.apcatb.2022.121529

Crystallographic dependence of CO₂ hydrogenation pathways over HCP-Co and FCC-Co catalysts

Journal Article · Wed May 25 00:00:00 EDT 2022 · Applied Catalysis. B, Environmental

DOI:https://doi.org/10.1016/j.apcatb.2022.121529· OSTI ID:1881080

Li, Wenhui ^[1]; Nie, Xiaowa ^[1]; Yang, Hong ^[2]; Wang, Xiang ^[3]; ^[4]; ^[4]; Zhu, Jie ^[1]; Wang, Jianyang ^[1]; Liu, Yi ^[1]; Shi, Chuan ^[1]; Song, Chunshan ^[5]; Guo, Xinwen ^[1]

Dalian University of Technology (China)
University of Western Australia, Perth (Australia)
Dalian University of Technology (China); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Dalian University of Technology (China); Chinese Univesity of Hong Kong (China)

We report efficient conversion of CO₂ is of great significance for sustainable supply of chemicals and fuels. While Co-based catalysts are known to be effective for CO hydrogenation in Fischer-Tropsch synthesis, they work very differently in CO₂ hydrogenation. This study reveals a crystallographic dependence of reaction pathways for CO₂ hydrogenation on Co catalyst showing a new type of structure sensitivity and structure-activity-selectivity relationship for CO₂ conversion to chemicals and fuels. The experimental work on CO₂ conversion including steady-state isotopic transient kinetic analysis (SSITKA) using ¹³C-labeled CO₂ shows a preferential CH₄ formation over HCP-Co but dominant CO formation over FCC-Co. The density functional theory calculations indicate that CO₂ does dissociate directly into chemisorbed CO^* and O^* on both HCP-Co and FCC-Co, but the CO^* intermediates on HCP-Co prefer to be hydrogenated to form CH₄ whereas the CO* on FCC-Co preferentially desorb to form CO. The significantly altered adsorption strength of CO^* due to the presence of chemisorbed O^* and CO₂^* species on the catalyst surface is responsible for the mechanistic disconnection in product selectivity between the CO₂ and CO hydrogenation over Co catalysts. This study also shows that the addition of K to Co diminishes the direct impact of Co crystal structure, but improves the selectivity to C₂⁺ hydrocarbons along with higher CO₂ conversion. This seems to result from another pathway originating from HCOO* intermediate from bonding interaction of surface Co atoms with carbon in CO₂, leading to the formation of CH_x^* whose coupling subsequently give rises to C₂⁺ products. The present study sheds new light into the crystallographic structural sensitivity of CO₂ hydrogenation towards the rational design of more selective catalysts for CO₂ conversion.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; National Key Research and Development Program of China; National Natural Science Foundation of China; China Postdoctoral Science Foundation; Liaoning Revitalization Talent Program; Dalian University of Technology

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1881080

Journal Information:: Applied Catalysis. B, Environmental, Journal Name: Applied Catalysis. B, Environmental Journal Issue: 1 Vol. 315; ISSN 0926-3373

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
CO2 hydrogenation
DFT calculation
cobalt catalyst
crystal phase
mechanism

Crystallographic dependence of CO2 hydrogenation pathways over HCP-Co and FCC-Co catalysts

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Crystallographic dependence of CO₂ hydrogenation pathways over HCP-Co and FCC-Co catalysts