The use of biochar for soil improvement and emission reduction has been widely recognized for its excellent performance. However, the choice of feedstock and pyrolysis temperature for biochar production significantly affects its surface parameters and interactions with soil substances. In this study, we retrieved 465 peer -reviewed papers on the application of biochar in reducing greenhouse gas emissions and nutrient losses in soil and analyzed the changes in biochar physicochemical parameters from different feedstock and pyrolytic temperatures. Molecular simulation computing technology was also used to explore the impacts of these changes on the interaction between biochar and soil substances. The statistical results from the peer -reviewed papers indicated that biochar derived from wood -based feedstock exhibits superior physical characteristics, such as increased porosity and specific surface area. Conversely, biochar derived from straw -based feedstock was found to contain excellent element content, such as O, N, and H, and biochar derived from straw and produced at low pyrolysis temperatures contains a significant number of functional groups that enhance the charge transfer potential and adsorption stability by increasing surface charge density, charge distribution and bonding orbitals. However, it should be noted that this enhancement may also activate certain recalcitrant C compounds and promote biochar decomposition. Taken together, these results have significant implications for biochar practitioners when selecting suitable feedstock and pyrolysis temperatures based on agricultural needs and increasing their understanding of the interaction mechanism between biochar and soil substances.