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Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Tuning the Electronic Properties of CumAgn Bimetallic Clusters for Enhanced CO2 Activation
AU - Alotaibi, Turki
AU - Alotaibi, Moteb
AU - Alhawiti, Fatimah
AU - Aldosari, Nawir
AU - Alsunaid, Majd
AU - Aldawas, Lama
AU - Qahtan, Talal F.
AU - Ismael, Ali K.
PY - 2024/11/9
Y1 - 2024/11/9
N2 - The urgent demand for efficient CO2 reduction technologies has driven enormous studies into the enhancement of advanced catalysts. Here, we investigate the electronic properties and CO2 adsorption properties of CumAgn bimetallic clusters, particularly Cu4Ag1, Cu1Ag4, Cu3Ag2, and Cu2Ag3, using generalized gradient approximation (GGA)/density functional theory (DFT). Our results show that the atomic arrangement within these clusters drastically affects their stability, charge transfer, and catalytic performance. The Cu4Ag1 bimetallic cluster emerges as the most stable structure, revealing superior charge transfer and effective chemisorption of CO2, which promotes effective activation of the CO2 molecule. In contrast, the Cu1Ag4 bimetallic cluster, in spite of comparable adsorption energy, indicates insignificant charge transfer, resulting in less pronounced CO2 activation. The Cu3Ag2 and Cu2Ag3 bimetallic clusters also display high adsorption energies with remarkable charge transfer mechanisms, emphasizing the crucial role of metal composition in tuning catalytic characteristics. This thorough examination provides constructive insights into the design of bimetallic clusters for boosted CO2 reduction. These findings could pave the way for the development of cost-effective and efficient catalysts for industrial CO2 reduction, contributing to global efforts in carbon management and climate change mitigation.
AB - The urgent demand for efficient CO2 reduction technologies has driven enormous studies into the enhancement of advanced catalysts. Here, we investigate the electronic properties and CO2 adsorption properties of CumAgn bimetallic clusters, particularly Cu4Ag1, Cu1Ag4, Cu3Ag2, and Cu2Ag3, using generalized gradient approximation (GGA)/density functional theory (DFT). Our results show that the atomic arrangement within these clusters drastically affects their stability, charge transfer, and catalytic performance. The Cu4Ag1 bimetallic cluster emerges as the most stable structure, revealing superior charge transfer and effective chemisorption of CO2, which promotes effective activation of the CO2 molecule. In contrast, the Cu1Ag4 bimetallic cluster, in spite of comparable adsorption energy, indicates insignificant charge transfer, resulting in less pronounced CO2 activation. The Cu3Ag2 and Cu2Ag3 bimetallic clusters also display high adsorption energies with remarkable charge transfer mechanisms, emphasizing the crucial role of metal composition in tuning catalytic characteristics. This thorough examination provides constructive insights into the design of bimetallic clusters for boosted CO2 reduction. These findings could pave the way for the development of cost-effective and efficient catalysts for industrial CO2 reduction, contributing to global efforts in carbon management and climate change mitigation.
U2 - 10.3390/ijms252212053
DO - 10.3390/ijms252212053
M3 - Journal article
VL - 25
JO - International Journal of Molecular Sciences
JF - International Journal of Molecular Sciences
SN - 1661-6596
IS - 22
M1 - 12053
ER -