Jianbo Wu

Machine learning force fields (MLFFs) offer an attractive balance of accuracy and efficiency for energy conversion processes. However, applications to chemical looping combustion (CLC) are hindered by transferability and reliability of MLFFs to high-temperature, multiphase oxidation reactions over complex oxide interfaces of oxygen carriers (OCs). Herein, we establish a critical benchmark framework comparing typical universal MLFFs (DPA3, M3GNet, MACE-omat, NEP89, SevenNet-0) and reactive force field (ReaxFF) against density functional theory (DFT) calculations for iron-based OCs in CH ₄ conversion during CLC. The evaluation covered lattice parameters, local coordination, O ₂ /CH ₄ adsorption over OCs, CH ₄ conversion, and CO ₂ /CO/H ₂ O product evolution. Quantitatively, NEP89 reproduced DFT lattice parameters with an error of 0.24% and the bulk modulus with an error of 3.1%. MACE-omat accurately described O ₂ chemisorption and weak CH ₄ physisorption, with an O ₂ adsorption-energy deviation of only 0.056 eV at the DFT equilibrium distance and an identical CH ₄ adsorption energy to DFT, both −0.091 eV. Universal MLFFs predicted markedly different CH ₄ consumption and product distributions, whereas ReaxFF was more consistent with known CLC mechanisms. This study defines the applicability boundaries of universal MLFFs for iron-based OCs and provides a methodological basis for developing CLC reaction-specific force fields.

The urgent need for sustainable development and recent curriculum reforms demand the green transformation of secondary school chemistry laboratory teaching, particularly through the integration of green analytical chemistry (GAC). However, current chemistry textbooks provide fragmented GAC concepts, limited explicit guidance, insufficient process-based instruction, and weak implementation support. To address these gaps, this study has developed the core meaning of green experimental design based on GAC and Education for Sustainable Development (ESD). Then we conducts a comparative content analysis of three widely used Chinese textbook editions (PEP, JEP, SEP) across junior and senior high levels. The main findings reveal existing green orientations such as reduction, miniaturization, low pollution, but also persistent deficiencies in systematic integration and pedagogical support. The core contribution of this work is an integrated, whole-process framework covering raw materials, apparatus, procedures, detection, waste treatment, and green evaluation, accompanied by typical case designs. This study provides a practical reference for textbook development, laboratory teaching reform, and fostering students’ environmental responsibility and green thinking in secondary chemistry education.

The assembly of fullerenes and carbon nanotubes via external bonding can lead to the formation of carbon nanobuds (CNBs), which hold promise for flexible nano-electronics. However, the stability and structural characteristics of such CNBs are not explored, and the band engineering and electronic transport modulated by interfacial bonding topology and strain-bias fields remain unclear. To address these issues, we systematically investigate eleven CNBs configurations formed by CNT(16, 0) and C60 via various external bonding. Using first-principles density functional theory combined with the non-equilibrium Green's function methods, the stability, electronic structures, and nonlinear transport of CNBs under ±1% axial strains and bias voltage were explored. It is revealed that bonding topology, edge-, face-, or vertex-connections, dictates electronic states. The covalent σ-bonding induces electronic structure by interfacial bonding, while π-π coupling preserves a tunable band gap. Strain amplifies this contrast, modulating band gaps up to 55%. Notably, nonlinear current-voltage characteristics emerge at high bias (|V| > 1 V), with strain response strongly configuration-dependent. This work establishes an atomistic bonding-transport correlation map, providing design principles for strain-gated, high-voltage carbon nano-devices.

Developing high-efficiency solid-state hydrogen storage materials becomes crucial as hydrogen energy's strategic role in achieving carbon neutrality grows. Metal–organic frameworks (MOFs) with advantages such as high specific surface area, good stability, diverse and customizable structures, which were awarded the 2025 Nobel Prize, have become a research focus in international hydrogen storage. Although MOFs show good hydrogen storage at low temperatures, their ambient-temperature performance is unsatisfactory, mainly due to the weak interaction between hydrogen gas and MOFs. Thus, it is crucial to design and construct efficient hydrogen storage MOFs and regulate their performance based on a deep understanding of their microstructures and hydrogen molecule interactions. This paper reviews the current research on MOFs' hydrogen storage design, synthesis, and performance regulation, and prospects their future development. It focuses on metal centers, organic ligands, MOFs' topological structures, and hydrogen storage research progress and applications at low and ambient temperatures. Analysis shows that MOFs' pore structures are the core of hydrogen storage. The electronic properties of metal centers and organic ligands significantly affect hydrogen adsorption. Precisely controlling pore structures, designing pore sizes, and regulating metal centers and organic ligands are key to efficient hydrogen storage in MOFs. Enhancement of the interaction between MOFs and hydrogen molecules can be achieved by introducing open metal sites, functionalized organic ligands, or nanoparticles so as to improve storage performance. For the application prospects and future of MOFs' hydrogen storage research, it is suggested to continuously conduct fundamental and technological research in AI-driven hydrogen-storage MOFs' design, performance improvement, large-scale low-cost preparation, and expanded applications. This review offers theoretical support for efficient hydrogen storage MOFs construction and promotes efficient and safe hydrogen energy storage and transportation.