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This study systematically investigated the CO adsorption behavior and electron transfer mechanism on Ptn/γ-Al2O3 catalysts using density functional theory (DFT) calculations. Combined with infrared vibrational spectroscopy (FT-IR), electron difference density (EDD) and charge decomposition analysis (CDA), the authors revealed how Pt cluster size regulated CO adsorption configuration, electron transfer, and C−O bond vibrational frequency. The results show that small Pt4 sub-nanometric clusters, due to their highly coordinated unsaturated Pt atoms, have strong d-electron feedback, resulting in full filling of CO’s π* antibonding orbitals, a significant weakening of the C−O bond, and a redshift in the IR frequency. Large Pt13 sub-nanometric clusters, due to their dense structure, experience electron delocalization, weaken feedback, enhance C−O bonding, and have a blueshift in the IR frequency. The electron transfer intensity increases in linear, bridge, and multi-terminal adsorption, respectively. Bridge adsorption is most sensitive to size, with an IR blueshift of 81 cm−1 observed when the number of Pt atoms increases from 4 to 13. Multi-terminal adsorption exhibits a stable frequency due to a “saturation effect”. This study establishes a comprehensive correlation among Pt size, electronic structure, adsorption properties, and infrared response, elucidating the CO adsorption mechanism on Pt-based catalysts and providing atomic-scale theoretical guidance for the design of efficient catalysts.
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| 科 Family | 属数 Number of genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) | 属 Genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) |
|---|---|---|---|---|---|---|
| 鹅膏菌科Amanitaceae | 2 | 11 | 5.26 | 鹅膏菌属 Amanita | 10 | 4.78 |
| 小菇科 Mycenaceae | 2 | 12 | 5.74 | 丝盖伞属 Inocybe | 5 | 2.39 |
| 多孔菌科 Polyporaceae | 8 | 14 | 6.70 | 蜡蘑属 Laccaria | 5 | 2.39 |
| 红菇科 Russulaceae | 3 | 23 | 11.00 | 小皮伞属 Marasmius | 6 | 2.87 |
| 小菇属 Mycena | 11 | 5.26 | ||||
| 光柄菇属 Pluteus | 5 | 2.39 | ||||
| 红菇属 Russula | 17 | 8.13 | ||||
| 栓菌属 Trametes | 5 | 2.39 |
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