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Title
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Linking bi-metal distribution patterns in porous carbon nitride fullerene to its catalytic activity toward gas adsorption
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Author
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Abstract
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| Immobilization of two single transition metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. If the substrate contains more than one vacancy site, the combination of TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bi-metal composition. By means of DFT calculations, we modeled three dissimilar bi-metal atoms (Ti, Mn, and Cu) doped into the six porphyrin-like cavities of porous C24N24 fullerene, considering different bi-metal distribution patterns for each binary complex, viz. TixCuz@C24N24, TixMny@C24N24, and MnyCuz@C24N24 (with x, y, z = 0-6). We elucidate whether controlling the distribution of bi-metal atoms into the C24N24 cavities can alter their catalytic activity toward CO2, NO2, H-2, and N-2 gas capture. Interestingly, Ti2Mn4@C24N24 and Ti2Cu4@C24N24 complexes showed the highest activity and selectively toward gas capture. Our findings provide useful information for further design of novel few-atom carbon-nitride-based catalysts. |
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Language
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English
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Source (journal)
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Nanomaterials
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Publication
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2021
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ISSN
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2079-4991
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DOI
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10.3390/NANO11071794
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Volume/pages
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11
:7
(2021)
, 13 p.
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Article Reference
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1794
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ISI
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000676140500001
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Medium
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E-only publicatie
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Full text (Publisher's DOI)
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Full text (open access)
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