A pyrolysis-free synthetic approach is created to prepare nitrogen-coordinated single-atom catalysts.

Lignocellulosic materials were conventionally treated as wastes for disposal, but have now become very important in modern life due to their great roles in the supply of renewable resources. Recently, significant attention has been paid to the dissolution of cellulose, hemicellulose, and lignin, and the production of chemicals and fuels from these feedstocks. It has been demonstrated that lignocellulose has great potential from a sustainable economy perspective and this field has been developing rapidly. Thus, it is critical to review the recent progress in studies on the utilization of lignocellulosic materials. In particular, this work was designed to highlight recent computation-based studies on the chemistry of lignocellulosic materials, from the structural and energetic properties of individual lignocellulose components to their reaction mechanisms in various systems. Importantly, this review summarizes some major simulation studies on the utilization of cellulose, hemicellulose, and lignin via dissolution, catalytic conversion, and pyrolysis by using density functional theory, first-principles calculation, molecular dynamics simulation, and conductor-like screening models. It has been shown that the theoretical and computational investigations play a key role in the understanding of the efficient utilization of lignocellulose.

Ionic liquids (ILs) hold great promise in the fields of green chemistry, environmental science, and sustainable technology due to their unique properties, such as a tailorable structure, the various types available, and their environmentally friendly features. On the basis of multiscale simulations and experimental characterizations, two unique features of ILs are as follows: (1) strong coupling interactions between the electrostatic forces and hydrogen bonds, namely in the Z-bond, and (2) the unique semiordered structure and properties of ultrathin films, specifically regarding the quasi-liquid. In accordance with the aforementioned theoretical findings, many cutting-edge applications have been proposed: for example, CO₂ capture and conversion, biomass conversion and utilization, and energy storage materials. Although substantial progress has been made recently in the field of ILs, considerable challenges remain in understanding the nature of and devising applications for ILs, especially in terms of e.g. in situ/real-time observation and highly precise multiscale simulations of the Z-bond and quasi-liquid. In this Perspective, we review recent developments and challenges for the IL research community and provide insights into the nature and function of ILs, which will facilitate future applications.