Modified biochars have attracted attention for reducing greenhouse gas emissions in paddy fields. However, material screening difficulties and lengthy effect validation periods have restricted their development. We proposed a theoretical calculation method to guide short-term field trials in this study. Utilizing first-principles calculations, we determined that sodium ferrate-modified biochar (Fe@C) would limit methane (CH4) and nitrous oxide (N2O) emissions. Field trials confirmed that Fe@C increased rice yields and active organic carbon content in soil and reduced methane emissions and the global warming potential. However, applying sodium ferrate alone significantly reduced N2O emissions. Correlation analysis showed that methane was significantly negatively correlated with yield and the soil carbon pool labile index. N2O was significantly negatively correlated with urease activity, and significantly positively correlated with the soil carbon pool management index. Therefore, Fe@C provides a high-yielding management measure that enhances soil labile organic carbon. Additionally, its effects were controlled by the proportion of sodium ferrate. Our work provides a new strategy to guide the design of paddy field experiments via theoretical calculations, greatly shortening research time and providing solutions for carbon sequestration and emissions reduction.

Panicle-stage nitrogen fertilizer is popular in parts of China due to its higher nitrogen recovery efficiency compared to basal and tiller nitrogen. However, the effect of conversion from basal to panicle-stage nitrogen on matter production, grain yield, and nitrogen use efficiencies (NUE) in Chinese double-cropping rice systems remains largely unknown. Here, we elucidate the effect by using two types of one-time basal nitrogen patterns (A and B), three panicle-N allocation patterns (C, D, and E), and the local conventional patterns (CK). The two-year experiment demonstrates that E (basal/tiller/spikelet-promoting /spikelet-developing nitrogen = 0:4:3:3) produced the greatest annual grain yield, nitrogen agronomic efficiency, and nitrogen partial productivity. The annual dry matter weight and nitrogen increment of panicle, nitrogen transportation of stems contributes the most to annual yield and NUE. Furthermore, the yield increase could be attributed to the higher effective panicles, plant dry matter weight at tillering, and net photosynthesis rate at heading. Moreover, years and varieties affect the yield in different N treatments. The improvement in the net photosynthesis rate at the milk stage also significantly increases nitrogen recovery efficiency. These findings suggest that it is worth paying attention to the rational ratio of tillering to panicle fertilizer without applying a base fertilizer, to synchronously increase the grain yield, NUE in Chinese double-cropping rice systems.

Cadmium (Cd) contamination in agricultural soils has caused extensive concern to researchers. Biochar with iron-compound modifications could give rise to the synergistic effect for Cd restriction. However, the related capture mechanism based on physicochemical properties is unclear. In this study, first principles calculations are proposed to explore the adsorption ability and potential mechanism of the ferric hydroxide modified graphene (Fe@G) for capturing CdCl2. The simulation results show that the adsorption energy to CdCl2 could enhance to −1.60 eV when Fe(OH)3 is introduced on graphene. Subsequently, analyses of electronic properties demonstrated a significant electron transfer between Cd s-orbital and O p-orbital, thereby leading to strong adsorption energy. This theoretical study not only identifies a powerful adsorption material for Cd reduction in agricultural soils and reveals the capture mechanism of Fe@G for Cd but also provides a foundation and strategy for Cd reduction in agricultural soils.