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Density functional theory calculations were employed to investigate the mechanisms and energy changes involved in C–C bond cracking, CH4 reforming, and water gas shift reactions in the tar reforming process. The findings reveal that, in the CC bond cracking reaction, C3H8 initially adsorbs onto the catalyst surface to form adsorbed C3H8*, subsequently undergoing cleavage to produce CH3* and CH2CH3*. While the cracking reaction is exothermic, it is hindered by a significant energy barrier and difficult to carry out. In the CH4 reforming reaction, CH4* undergoes sequential dehydrogenation reactions, producing CH3*, CH2*, and CH*. Comparatively, CH* has a greater tendency to react with OH* to form CHO*, which further undergoes dehydrogenation to form CO*. Additionally, H* generated in each step combines to form H2*. Throughout the CH4 reforming process, the ratelimiting step is the cracking of CH2* to CH*. In the water gas shift reaction, the OH* species formed from H2O* decomposition prefers to combine with CO* to generate COOH* rather than directly reacting with H* to produce H2*. COOH* removes H and generates COO*, which is the rate limiting step.
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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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