Publication detail

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

DETZ, H. BUTERA, V.

Original Title

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

Type

journal article in Web of Science

Language

English

Original Abstract

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.

Keywords

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

Authors

DETZ, H.; BUTERA, V.

Released

15. 1. 2023

Publisher

ELSEVIER

Location

AMSTERDAM

ISBN

2468-8231

Periodical

Molecular Catalysis

Year of study

535

Number

1

State

Kingdom of the Netherlands

Pages count

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"
}