Single-Atom Ni/MoS2 Nanomaterial Produced by Thermal Shock for Gas-Phase Formic Acid Decomposition | Sciact - CRIS-system of Boreskov Institute of Catalysis

Single-Atom Ni/MoS2 Nanomaterial Produced by Thermal Shock for Gas-Phase Formic Acid Decomposition Full article

Journal

ACS Applied Nano Materials
ISSN: 2574-0970

Output data

Year: 2025, DOI: 10.1021/acsanm.5c03060

Tags

molybdenum disulfide, Ni doping, thermal shock, formic acid dehydrogenation, single-atom catalyst, DFT calculations

Authors

Panfilova Alina D. ¹ , Zaguzina Alena ¹ , Bulushev Dmitri A. ² , Guselnikova Tatiana Ya. ¹ , Shubin Yury V. ¹ , Trubina Svetlana V. ¹ , Okotrub Alexander V. ¹ , Bulusheva Lyubov G. ¹

Affiliations

1	Nikolaev Institute of Inorganic Chemistry SB RAS, 3 Acad. Lavrentiev Ave., 630090 Novosibirsk, Russia
2	Boreskov Institute of Catalysis SB RAS, 5 Acad. Lavrentiev Ave., 630090 Novosibirsk, Russia

A single-atom nickel doped molybdenum disulfide (2H-phase) nanomaterial/catalyst with a high Ni content (4.3 wt %) was synthesized using a thermal shock treatment of a Ni(OAc)2/(NH4)2MoS4 mixture in an Ar flow at 873 K. The X-ray photoelectron and X-ray absorption near-edge structure spectroscopy data indicated that Ni is present in a single Ni2+ cationic state. According to extended X-ray absorption fine structure spectroscopy, the coordination of the Ni atom in this Ni/MoS2 catalyst corresponds to four S atoms with Ni–S distances of 2.22 Å. These bond lengths suggest that the Ni atom substitutes for the Mo atom in the 2H–MoS2 structure. Therefore, Ni2+–S4 sites were formed. The catalyst was tested in gaseous formic acid decomposition and exhibited significantly higher hydrogen production at 413–513 K compared to both Ni-free MoS2 and 3 wt % Ni catalyst supported on porous carbon with the mean Ni particle size of 3.2 ± 1.7 nm. The Ni/MoS2 catalyst demonstrated only slight deactivation during 5 h of reaction testing at 483 K. Density functional theory (DFT) calculations showed that the formic acid molecule interacts more strongly with the Ni-doped MoS2 model than with the Ni-free MoS2 model. The results of the work could be useful for the development of MoS2-based nanomaterials for catalysis and electrochemistry applications.

Panfilova A.D. , Zaguzina A. , Bulushev D.A. , Guselnikova T.Y. , Shubin Y.V. , Trubina S.V. , Okotrub A.V. , Bulusheva L.G.
Single-Atom Ni/MoS2 Nanomaterial Produced by Thermal Shock for Gas-Phase Formic Acid Decomposition
ACS Applied Nano Materials. 2025. DOI: 10.1021/acsanm.5c03060 WOS OpenAlex

Submitted:	Jun 27, 2025
Accepted:	Aug 29, 2025
Published online:	Sep 3, 2025

Web of science:	WOS:001564342400001
OpenAlex:	W4413994202

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