Ni-N4 Sites in a Single-Atom Ni Catalyst on N-Doped Carbon for Hydrogen Production from Formic Acid Full article
| Journal |
Journal of Catalysis
ISSN: 0021-9517 , E-ISSN: 1090-2694 |
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| Output data | Year: 2021, Volume: 402, Pages: 264-274 Pages count : 11 DOI: 10.1016/j.jcat.2021.08.044 | ||||
| Tags | DFT; Formic acid decomposition; Hydrogen production; N-doped carbon; Ni single-atom catalyst; Ni-N4 site; XANES/EXAFS; XPS | ||||
| Authors |
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| Affiliations |
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Funding (2)
| 1 | Ministry of Science and Higher Education of the Russian Federation | 0239-2021-0005 |
| 2 | Ministry of Science and Higher Education of the Russian Federation | FWUZ-2021-0006 (121031700314-5) |
Abstract:
The purposes of this research were to synthesize single-atom 1 wt% Ni catalysts for the hydrogen production from formic acid using a simple impregnation of N-doped carbon with Ni acetate, to elucidate the nature of the Ni site using a combination of experimental methods with density functional theory calculations, to propose a reaction mechanism with this Ni site and to compare the catalytic properties of the single-atom catalysts with those of a traditional Ni catalyst with nanoparticles (3.9 nm). We found that the single Ni atom formed a Ni-N4 site in a double vacancy of curved N-doped graphene. Mass-based catalytic activities of the single-atom and traditional catalysts were close. The mechanism of the reaction involved the formation of formate through participation of the Ni and N atoms. The highest energy barrier (1.088 eV) was determined for the step of recombination of hydrogen atoms. This barrier corresponded well to the experimental apparent activation energy. © 2021 Elsevier Inc.
Cite:
Bulushev D.A.
, Nishchakova A.D.
, Trubina S.V.
, Stonkus O.A.
, Asanov I.P.
, Okotrub A.V.
, Bulusheva L.G.
Ni-N4 Sites in a Single-Atom Ni Catalyst on N-Doped Carbon for Hydrogen Production from Formic Acid
Journal of Catalysis. 2021. V.402. P.264-274. DOI: 10.1016/j.jcat.2021.08.044 WOS Scopus РИНЦ AN OpenAlex
Ni-N4 Sites in a Single-Atom Ni Catalyst on N-Doped Carbon for Hydrogen Production from Formic Acid
Journal of Catalysis. 2021. V.402. P.264-274. DOI: 10.1016/j.jcat.2021.08.044 WOS Scopus РИНЦ AN OpenAlex
Dates:
| Submitted: | Jun 2, 2021 |
| Accepted: | Aug 18, 2021 |
| Published online: | Aug 26, 2021 |
| Published print: | Oct 1, 2021 |
Identifiers:
| Web of science: | WOS:000704418200010 |
| Scopus: | 2-s2.0-85114139779 |
| Elibrary: | 47051391 |
| Chemical Abstracts: | 2021:1987773 |
| OpenAlex: | W3196044730 |