Detail publikace

Insights into the mechanistic CO2 conversion to methanol on single Ru atom anchored on MoS2 monolayer

DETZ, H. BUTERA, V.

Originální název

Insights into the mechanistic CO2 conversion to methanol on single Ru atom anchored on MoS2 monolayer

Typ

článek v časopise ve Web of Science, Jimp

Jazyk

angličtina

Originální abstrakt

Single atom catalysts (SACs) have received great attention due to their promising catalytic activity and sustainability. In this regard, the catalytic activity toward CO2 conversion reaction can be efficiently improved by the addition of single transition metal anchored on the 2D MoS2 monolayer. In this work, we explore the potential utilization of Ru@MoS2 as a promising SAC for the CO2 reduction reaction (CO2RR) by using first principles simulations. The stability of the so-formed SAC was evaluated in terms of binding energy, and the reaction paths leading to the production of CO and methanol was investigated. Our results show the great potential of Ru@MoS2 as SAC for the CO2 conversion to methanol as the main product, and contribute to shed light on the complex reaction mechanism aiming at the development of more efficient catalytic systems.

Klíčová slova

Heterogeneous catalysis; Single atom catalyst; TMDC; DFT; CO2 reduction reaction

Autoři

DETZ, H.; BUTERA, V.

Vydáno

15. 1. 2023

Nakladatel

ELSEVIER

Místo

AMSTERDAM

ISSN

2468-8231

Periodikum

Molecular Catalysis

Ročník

535

Číslo

1

Stát

Nizozemsko

Strany počet

12

URL

https://www.sciencedirect.com/science/article/pii/S2468823122007647?via%3Dihub

BibTex

@article{BUT187276,
  author="Hermann {Detz} and Valeria {Butera}",
  title="Insights into the mechanistic CO2 conversion to methanol on single Ru atom anchored on MoS2 monolayer",
  journal="Molecular Catalysis",
  year="2023",
  volume="535",
  number="1",
  pages="12",
  doi="10.1016/j.mcat.2022.112878",
  issn="2468-8231",
  url="https://www.sciencedirect.com/science/article/pii/S2468823122007647?via%3Dihub"
}