Acetate formation on metals via CH4 carboxylation by CO2: A DFT study

Rahman, Md. Saeedur; Xu, Ye

doi:10.1016/j.cattod.2022.08.033

Acetate formation on metals via CH₄ carboxylation by CO₂: A DFT study

Journal Article · Tue Aug 30 00:00:00 EDT 2022 · Catalysis Today

DOI:https://doi.org/10.1016/j.cattod.2022.08.033· OSTI ID:2418131

Rahman, Md. Saeedur ^[1]; Xu, Ye ^[2]

Louisiana State Univ., Baton Rouge, LA (United States); OSTI
Louisiana State Univ., Baton Rouge, LA (United States)

Here, density functional theory calculations have been performed to investigate CH₄ activation and coupling to CO₂ forming C₂ carboxylates such as acetate on the close-packed (111) or (0001) surfaces of ten mid-to-late transition and coinage metals (Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au). Consistent with the literature, the activation energy (E_a) for the initial C-H bond scission in CH₄ is mild, being ca. 1 eV or less on all but the coinage metals, of which Ag exhibits the highest E_a at 2.13 eV, followed by Au and Cu. E_a for the CH₃-CO₂ coupling step is 0.8 ~ 1.1 eV on Co, Ru, Rh, and Ag, 1.2 ~ 1.5 eV on Ni, Cu, Pd, and Ir, and 1.8 ~ 2.1 eV on Pt and Au. While the two E_a are comparable for several metals in terms of DFT total energies, free energy analysis indicates CH₃-CO₂ coupling to be much more rate-limiting than CH₄ activation. Overcoming it would require over 800 K even on the most active of the metals considered, Ru, which makes the formation of acetate not feasible on the monometallic metal surfaces. Instead, we propose that single atom alloys based on early transition metals doped into a host metal such as Ni(111) could be viable catalysts. The dopant sites serve to stabilize the transition state of C-C coupling while Ni sites continue to activate CH₄, thereby significantly lowering the required temperature for acetate formation.

View Accepted Manuscript (DOE)

Research Organization:: Pennsylvania State Univ., University Park, PA (United States)

Sponsoring Organization:: USDOE Office of Fossil Energy and Carbon Management (FECM)

Grant/Contract Number:: FE0026825

OSTI ID:: 2418131

Alternate ID(s):: OSTI ID: 1972499

Journal Information:: Catalysis Today, Journal Name: Catalysis Today Journal Issue: C Vol. 416; ISSN 0920-5861

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Acetate formation on metals via CH4 carboxylation by CO2: A DFT study

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Acetate formation on metals via CH₄ carboxylation by CO₂: A DFT study