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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26620%2F23%3APU150309" target="_blank" >RIV/00216305:26620/23:PU150309 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S2468823122007647?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S2468823122007647?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.mcat.2022.112878" target="_blank" >10.1016/j.mcat.2022.112878</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

—

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Molecular Catalysis

ISSN

2468-8231

e-ISSN

—

Svazek periodika

535

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

12

Strana od-do

„“-„“

Kód UT WoS článku

000909897800001

EID výsledku v databázi Scopus

2-s2.0-85144493635