A theoretical study of the effect and mechanism of FeN3-doped biochar for greenhouse gas mitigation

• Published in: Biochar (Online) 2023-04, Vol.5 (1), p.1-10, Article 23
• Main Authors: Wang, Hong-Rui, Zhou, Wen-Tao, Xiong, Rui, Zhong, Kang-Yu, He, Jing, Ma, Xin, Wu, Qing, Long, Pan, Fu, Zhi-Qiang
• Format: Article
• Language: English
• Subjects: Adsorption mechanism; Agriculture; BRICS Biochar; Ceramics; Composites; Earth and Environmental Science; Environment; Environmental Engineering/Biotechnology; Fe atoms sorbent; First-principles calculation; Fossil Fuels (incl. Carbon Capture); Glass; Greenhouse gas; Modified biochar; Natural Materials; Original Research; Renewable and Green Energy; Soil Science & Conservation
• ISSN: 2524-7867; 2524-7867
• DOI: 10.1007/s42773-023-00224-y

Paddy fields are a major emission source of greenhouse gases (GHGs) [for instance, methane (CH 4 ), nitrous oxide (N 2 O), and carbon dioxide (CO 2 )] among agricultural fields. Biochar has been deemed a potential candidate for the reduction of GHGs in paddy fields. However, there is no consistent conclusion that biochar can simultaneously reduce emissions of CH 4 , N 2 O, and CO 2 . Herein, we proposed the FeN 3 -doped biochar (FG) as an excellent material for GHGs restriction in paddy fields via the first-principles calculation. The computation results indicated that the FG exhibited satisfactory adsorption ability for CH 4 , CO 2 , and N 2 O, which improved the adsorption energies to −1.37 , −1.54, and −2.91 eV, respectively. Moreover, the density of state (DOS) analyses revealed that the factor responsible for FeN 3 -doped biochar to exhibit excellent adsorption ability was the occurrence of drastic energy up- or down-shift of the electron for Fe d , C p , O p , or N p orbital upon adsorption of CH 4 , CO 2 , or N 2 O. Our study suggested an advanced modified biochar material for reducing the GHGs emissions in paddy fields, in addition to exploring the adsorption properties and mechanisms of FeN 3 -doped biochar for GHGs mitigation, which provided a strategy to explore biochar modification and efficient emission reduction materials. Graphical Abstract Article highlights • FeN 3 -doped biochar was first proposed for GHGs mitigation in paddy fields. • FeN 3 -doped biochar exhibited excellent GHGs adsorption ability. • FeN 3 -doped biochar improved physico-chemical adsorption ability for GHGs.