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Linking Bi-Metal Distribution Patterns in Porous Carbon Nitride Fullerene to Its Catalytic Activity toward Gas Adsorption
| Content Provider | MDPI |
|---|---|
| Author | Nematollahi, Parisa Neyts, Erik |
| Copyright Year | 2021 |
| Description | 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 $C_{24}N_{24}$ fullerene, considering different bi-metal distribution patterns for each binary complex, viz. $Ti_{x}Cu_{z}@C_{24}N_{24}$, $Ti_{x}Mn_{y}@C_{24}N_{24}$, and $Mn_{y}Cu_{z}@C_{24}N_{24}$ (with x, y, z = 0–6). We elucidate whether controlling the distribution of bi-metal atoms into the $C_{24}N_{24}$ cavities can alter their catalytic activity toward $CO_{2}$, $NO_{2}$, $H_{2}$, and $N_{2}$ gas capture. Interestingly, $Ti_{2}Mn_{4}@C_{24}N_{24}$ and $Ti_{2}Cu_{4}@C_{24}N_{24}$ 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. |
| Starting Page | 1794 |
| e-ISSN | 20794991 |
| DOI | 10.3390/nano11071794 |
| Journal | Nanomaterials |
| Issue Number | 7 |
| Volume Number | 11 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2021-07-09 |
| Access Restriction | Open |
| Subject Keyword | Nanomaterials Inorganic Chemistry Atomic, Molecular and Chemical Physics C24n24 Porphyrin-like Porous Fullerene Bi-metal Doping Gas Adsorption Nanocage |
| Content Type | Text |
| Resource Type | Article |
