Density functional theory calculation for understanding the roles of biochar in immobilizing exchangeable Al3 + and enhancing soil quality in acidic soils
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...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-01-01
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| Series: | Ecotoxicology and Environmental Safety |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S0147651324017068 |
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| author | Debo He Xinyi Liu Dongni Hu Ping Lei Jinbo Zhang Zhixin Dong Bo Zhu |
| author_facet | Debo He Xinyi Liu Dongni Hu Ping Lei Jinbo Zhang Zhixin Dong Bo Zhu |
| author_sort | Debo He |
| collection | DOAJ |
| description | 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 Al3+. Furthermore, we conducted 15N double-labeled incubation experiments to examine the impact of biochar on soil nitrogen (N) transformation in acidic conditions. Our results indicated that biochar was as effective as lime in enhancing soil quality and mitigating acidification. Soils developed from the Jurassic Shaximiao Formation (J2s) purple mudstone with 3 % biochar addition exhibited a 31.15 % and 17.43 % increase in total N compared to soils treated with 0.1 % and 0.2 % lime, respectively. Similarly, soils developed from the Cretaceous Jiaguan Formation (K2j) purplish red sandstone with 1 % and 3 % biochar addition showed a 38.75 % and 64.30 % increase in soil organic carbon compared to soils treated with 0.2 % lime. DFT calculations revealed that biochar's functional groups exhibited a stronger affinity for immobilizing exchangeable Al3+ than other soil cations. This preferential adsorption was attributed to the stronger interaction and higher bond dissociation energy between biochar functional groups and Al3+. These findings collectively highlight the potential of biochar as a sustainable and effective amendment to reduce Al toxicity in acidic soils, thereby promoting soil quality and sustainable agricultural and ecological practices. |
| format | Article |
| id | doaj-art-63ec522ebe4d4ce4a7e18df15c350f39 |
| institution | Kabale University |
| issn | 0147-6513 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Ecotoxicology and Environmental Safety |
| spelling | doaj-art-63ec522ebe4d4ce4a7e18df15c350f392025-02-12T05:30:02ZengElsevierEcotoxicology and Environmental Safety0147-65132025-01-01290117630Density functional theory calculation for understanding the roles of biochar in immobilizing exchangeable Al3 + and enhancing soil quality in acidic soilsDebo He0Xinyi Liu1Dongni Hu2Ping Lei3Jinbo Zhang4Zhixin Dong5Bo Zhu6Institute of Mountain Hazards and Environment, Chinese Academy of Sciences, Chengdu 610041, China; Key Laboratory of Mountain Surface Process and Ecological Regulation, Chinese Academy of Sciences, Chengdu 610041, China; University of Chinese Academy of Sciences, Beijing 100049, ChinaSchool of Urban and Rural Planning and Construction, Mianyang Teachers’ College, Mian Yang 621000, ChinaInstitute of Mountain Hazards and Environment, Chinese Academy of Sciences, Chengdu 610041, China; Regional Geological Survey Brigade of Sichuan Bureau of Geology, Chengdu 610041, ChinaSchool of Urban and Rural Planning and Construction, Mianyang Teachers’ College, Mian Yang 621000, ChinaNanjing Normal University, Nanjing 210000, ChinaInstitute of Mountain Hazards and Environment, Chinese Academy of Sciences, Chengdu 610041, China; Key Laboratory of Mountain Surface Process and Ecological Regulation, Chinese Academy of Sciences, Chengdu 610041, ChinaInstitute of Mountain Hazards and Environment, Chinese Academy of Sciences, Chengdu 610041, China; Key Laboratory of Mountain Surface Process and Ecological Regulation, Chinese Academy of Sciences, Chengdu 610041, China; Corresponding author at: Institute of Mountain Hazards and Environment, Chinese Academy of Sciences, Chengdu 610041,China.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 Al3+. Furthermore, we conducted 15N double-labeled incubation experiments to examine the impact of biochar on soil nitrogen (N) transformation in acidic conditions. Our results indicated that biochar was as effective as lime in enhancing soil quality and mitigating acidification. Soils developed from the Jurassic Shaximiao Formation (J2s) purple mudstone with 3 % biochar addition exhibited a 31.15 % and 17.43 % increase in total N compared to soils treated with 0.1 % and 0.2 % lime, respectively. Similarly, soils developed from the Cretaceous Jiaguan Formation (K2j) purplish red sandstone with 1 % and 3 % biochar addition showed a 38.75 % and 64.30 % increase in soil organic carbon compared to soils treated with 0.2 % lime. DFT calculations revealed that biochar's functional groups exhibited a stronger affinity for immobilizing exchangeable Al3+ than other soil cations. This preferential adsorption was attributed to the stronger interaction and higher bond dissociation energy between biochar functional groups and Al3+. These findings collectively highlight the potential of biochar as a sustainable and effective amendment to reduce Al toxicity in acidic soils, thereby promoting soil quality and sustainable agricultural and ecological practices.http://www.sciencedirect.com/science/article/pii/S0147651324017068Soil amendmentsSoil acidificationSoil nitrogen transformation15N double labeling |
| spellingShingle | Debo He Xinyi Liu Dongni Hu Ping Lei Jinbo Zhang Zhixin Dong Bo Zhu Density functional theory calculation for understanding the roles of biochar in immobilizing exchangeable Al3 + and enhancing soil quality in acidic soils Ecotoxicology and Environmental Safety Soil amendments Soil acidification Soil nitrogen transformation 15N double labeling |
| title | Density functional theory calculation for understanding the roles of biochar in immobilizing exchangeable Al3 + and enhancing soil quality in acidic soils |
| title_full | Density functional theory calculation for understanding the roles of biochar in immobilizing exchangeable Al3 + and enhancing soil quality in acidic soils |
| title_fullStr | Density functional theory calculation for understanding the roles of biochar in immobilizing exchangeable Al3 + and enhancing soil quality in acidic soils |
| title_full_unstemmed | Density functional theory calculation for understanding the roles of biochar in immobilizing exchangeable Al3 + and enhancing soil quality in acidic soils |
| title_short | Density functional theory calculation for understanding the roles of biochar in immobilizing exchangeable Al3 + and enhancing soil quality in acidic soils |
| title_sort | density functional theory calculation for understanding the roles of biochar in immobilizing exchangeable al3 and enhancing soil quality in acidic soils |
| topic | Soil amendments Soil acidification Soil nitrogen transformation 15N double labeling |
| url | http://www.sciencedirect.com/science/article/pii/S0147651324017068 |
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