Soil acidification poses a significant threat to agricultural productivity and ecological balance. While lime is a common remedy, it can have limitations, including nutrient deficiencies and potential soil compaction. Therefore, exploring alternative and sustainable amendments is crucial. This study investigated the efficacy of biochar as a substitute for lime in reducing soil acidification and improving soil quality. Through incubation experiments, we compared the effects of biochar and lime on soil properties. Additionally, we employed density functional theory (DFT) calculations to elucidate the mechanisms underlying biochar's ability to immobilize exchangeable Al