Highly Efficient and Selective Nitrogen Reduction Reaction Catalysis of Cluster-Modified MXene Nanosheets
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F24%3A10486119" target="_blank" >RIV/00216208:11320/24:10486119 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27740/24:10255625
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=voSpDVqcf0" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=voSpDVqcf0</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acscatal.4c01369" target="_blank" >10.1021/acscatal.4c01369</a>
Alternative languages
Result language
angličtina
Original language name
Highly Efficient and Selective Nitrogen Reduction Reaction Catalysis of Cluster-Modified MXene Nanosheets
Original language description
The electrocatalytic synthesis of NH3 holds immense significance for energy conservation in industrial and agricultural production. Herein, an efficient solution is proposed for MXene-based high-activity nitrogen reduction reaction (NRR) catalysts that are modified using tetranuclear non-noble 3d transition metal clusters (M-4). The thorough exploration of M-4/Ti2CO2 candidates reveals that the thermodynamically and kinetically stable Cr-4/Ti2CO2 possesses the lowest overpotential (0.35 V) and high selectivity, comparable to those of well-known NRR catalysts such as Ru(0001) (0.43 V) and Au(310) (1.91 V). In addition, the doping of Fe into Cr-4 clusters can further reduce the overpotential and kinetic barriers by 31 and 46%, respectively. The analysis of the complicated bonding nature reveals the mechanism of the catalytic activity, which demonstrates the role of clusters pulling pi/sigma electrons from N-2 while simultaneously back-donating d orbital electrons to the pi* orbital. A descriptor (phi), related to intrinsic transferred charges (Delta e) of the cluster, is proposed to accurately determine the NRR catalytic activity using simple calculations, and the linear correlation between them can reach 0.98. This work provides guidance for designing promising cluster-modified MXene catalysts for NRR and an elucidation of the electronic factors governing catalytic activity.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ACS Catalysis
ISSN
2155-5435
e-ISSN
—
Volume of the periodical
14
Issue of the periodical within the volume
14
Country of publishing house
US - UNITED STATES
Number of pages
15
Pages from-to
10568-10582
UT code for WoS article
001259872100001
EID of the result in the Scopus database
2-s2.0-85197646875