The development of electrocatalysts with low cost, high efficiency, and long-term durability is crucial for advancing green hydrogen production. Transition metal phosphides (TMPs) have been proved to be efficient electrocatalyst, while the improvement in the performance and durability of the TMPs remains a big challenge. Employing atmospheric pressure chemical vapor deposition (APCVD) and phosphorization, FeP/Ti electrodes are fabricated featuring controllable oxygen ingredients (O-FeP/Ti). This manipulation of oxygen content fine-tunes the electronic structure of the catalyst, resulting in improved surface reaction kinetics and catalytic activity. The optimized O-FeP-400/Ti exhibits outstanding HER activity with overpotentials of 142 and 159 mV at -10 mA cm-2 in 0.5 M H2SO4 and 1 M KOH, respectively. Notably, the obtained O-FeP/Ti cathode also displays remarkable durability of up to 200 h in acidic electrolyte with surface topography remaining intact. For the first time, the low-valence titanium oxide (Ti3O) interlayer is identified in the composite electrode and ascribed for the superior connection between Ti substrate and the surface O-FeP catalyst, as supported by experimental results and density functional theory (DFT) analysis. This work has expanded the potential applications of transition metal phosphides (TMPs) as a cost-effective, highly efficient and durable catalyst for water splitting.

Passive daytime radiative cooling (PDRC) technology has received a great deal of attention in the field of energy efficiency and environmental protection as a sustainable technology and a large-scale and promising solution to mitigate the environmental impact of global warming. In this study, we prepared PDRC material by combining FEP with modified Al2O3 particles and using the method of spray combined with phase separation. The synergistic effect of the formed surface micronanostructures, combined with the molecular vibration of FEP and the phonon polarization resonance of Al2O3, further improves the optical performance of the PDRC coating. The PDRC coating has an average reflectivity of 0.96 in the solar spectral band (0.3-2.5 μm) and an average emissivity of 0.963 in the atmospheric window band ((8-13 μm). In addition, the PDRC coating had good hydrophobicity, and its water contact angle (WAC) reached 159.3°. Under direct sunlight conditions, PDRC materials have a good temperature drop (4.9 °C) compared to ambient temperatures and radiative cooling power (81.2 W/m2). The prepared coating maintains superhydrophobicity and excellent cooling performance when soaked in solutions of different pH values and UV radiation, which was of great significance for sustainable applications. Our work provides a form of long-term cooling that can be effectively implemented in green and energy-efficient buildings.

Interfacial regulation is key to photocatalytic performance, yet modulating interfacial charge transfer in heterostructures remains challenging. Herein, a novel nanoflower-like FeP/ZnIn2S4 Ohm heterostructure is first designed, with Zn atoms in ZnIn2S4 (ZIS) acting as potential anchoring sites around P atoms, forming liganded Zn-P bonds. Combining 1D FeP nanowires and 2D ZIS nanosheets enhances the mobility of photogenerated electrons. The synergistic chain-type \"electron pickup\" mechanism of the Ohm heterojunction coupled with the Zn-P bond speeds up electron transport at the interface. The Ohm heterojunction initiates an internal electric field, creating a driving force to further transfer photogenerated electrons through the Zn-P rapid electron transport channel to FeP, which acts as a reservoir for active sites to release H2. The optimized FeP/ZIS demonstrates a remarkable H2 evolution rate at 4.36 mmol h-1 g-1, 3.6 times that of pristine ZIS. This work provides novel insights into optimizing photocarrier dynamics via interfacial microenvironment modulation.

Predicting protein-ligand binding free energy rapidly and accurately remains a challenging question in modern drug discovery. Molecular mechanics/Poisson-Boltzmann (Generalized Born) surface area (MM/PB(GB)SA) has emerged as an essential tool for accelerating cost-efficient binding free energy calculation. This study presents benchmarks with three membrane-bound protein systems and six soluble protein systems. Different parameters were sampled for different benchmarks to explore the highest accuracy. These include ligand charges, protein force fields, extra points, GB models, nonpolar optimization methods, internal dielectric constants and membrane dielectric constants. Comparisons of accuracy were made between MM/PB(GB)SA, docking and free energy perturbation (FEP). The results reveal a competitive performance between MM/PB(GB)SA and FEP. In summary, MM/PB(GB)SA is a powerful approach to predict ligand binding free energy rapidly and accurately. Parameters of MM/PB(GB)SA calculations, such as the GB models and membrane dielectric constants, need to be optimized for different systems. This method can be served as a powerful tool for drug design.

Inhibiting the biological activity of SARS-CoV-2 Mpro can prevent viral replication. In this context, a hybrid approach using knowledge- and physics-based methods was proposed to characterize potential inhibitors for SARS-CoV-2 Mpro. Initially, supervised machine learning (ML) models were trained to predict a ligand-binding affinity of ca. 2 million compounds with the correlation on a test set of R = 0.748 ± 0.044 . Atomistic simulations were then used to refine the outcome of the ML model. Using LIE/FEP calculations, nine compounds from the top 100 ML inhibitors were suggested to bind well to the protease with the domination of van der Waals interactions. Furthermore, the binding affinity of these compounds is also higher than that of nirmatrelvir, which was recently approved by the US FDA to treat COVID-19. In addition, the ligands altered the catalytic triad Cys145 - His41 - Asp187, possibly disturbing the biological activity of SARS-CoV-2.

Waterborne pathogens and related diseases are a severe public health threat worldwide. Recent studies suggest that microbial interactions among infectious agents can significantly disrupt the disinfection processes, and current disinfection methods cannot inactivate intracellular pathogens effectively, posing an emerging threat to the safety of drinking water. This study developed a novel strategy, the FeP/persulfate (PS) system, to effectively inactivate intracellular bacteria within the amoeba spore. We found that the sulfate radical (SO4•-) produced by the FeP/PS system can be quickly converted into hydroxyl radicals (•OH), and •OH can penetrate the amoeba spores and inactivate the bacteria hidden inside amoeba spores. Therefore, this study proposes a novel technique to overcome the protective effects of microbial interactions and provides a new direction to inactivate intracellular pathogens efficiently.

Based on previous works, most of the transition metal phosphides (TMPs) were directly prepared by decomposing NaH2 PO2 with the precursors at high temperatures, which resulted in different degrees of phosphidation in the final product. Therefore, it is necessary to design an innovative approach to enhance the degree of phosphidation in the material using crystal defects. Here, oxygen-vacancy iron oxide/iron foam (Ov-Fe2 O3 /IF) was firstly prepared by generating oxygen vacancy in situ in an iron foam through heating in vacuum conditions. Subsequently, FeP/IF was formed by phosphating Ov-Fe2 O3 /IF. Under the effects of oxygen vacancies, oxygen-vacancy iron oxide could be completely phosphatized to produce more active sites on the surface of the material. This, in turn, could result in a catalyst with exceptional hydrogen evolution activity. Thus, the successful fabrication of FeP/IF demonstrated in this work provides an effective and feasible way for the preparation of other high-efficiency catalysts.

Photocatalytic dehydrogenation of formic acid is a promising strategy for H2 generation. In this work, we report the use of crystalline iron phosphide (FeP) nanoparticles as an efficient and robust cocatalyst on CdS nanorods (FeP@CdS) for highly efficient photocatalytic formic acid dehydrogenation. The optimal H2 evolution rate can reach ∼556 μmol·h-1 at pH 3.5, which is more than 37 times higher than that of bare CdS. Moreover, the photocatalyst demonstrates excellent stability; no significant decrease of the catalytic activity was observed during continuous testing for more than four days. The apparent quantum yield is ∼54% at 420 nm, which is among the highest values obtained using noble-metal-free photocatalysts for formic acid dehydrogenation. This work provides a novel strategy for designing highly efficient and economically viable photocatalysts for formic acid dehydrogenation.

Electrochemical reduction of CO2 into various chemicals and fuels provides an attractive pathway for environmental and energy sustainability. It is now shown that a FeP nanoarray on Ti mesh (FeP NA/TM) acts as an efficient 3D catalyst electrode for the CO2 reduction reaction to convert CO2 into alcohols with high selectivity. In 0.5 m KHCO3 , such FeP NA/TM is capable of achieving a high Faradaic efficiency (FE CH 3 OH ) up to 80.2 %, with a total FE CH 3 OH + C 2 H 5 OH of 94.3 % at -0.20 V vs. reversible hydrogen electrode. Density functional theory calculations reveal that the FeP(211) surface significantly promotes the adsorption and reduction of CO2 toward CH3 OH owing to the synergistic effect of two adjacent Fe atoms, and the potential-determining step is the hydrogenation process of *CO.

Developing noble-metal-free based electrocatalysts with high activity, good stability, and low cost is critical for large-scale hydrogen production via water splitting. In this work, hollow FeP nanoparticles densely encapsulated in carbon nanosheet frameworks (donated as hollow FeP/C nanosheets), in situ converted from Fe-glycolate precursor nanosheets through carbonization and subsequent phosphorization, are designed and synthesized as an advanced electrocatalyst for the hydrogen evolution reaction. FeP hollow nanoparticles are transformed from intermediate Fe3O4 nanoparticles through the nanoscale Kirkendall effect. The two-dimensional architecture, densely embedding FeP hollow nanoparticles, provides abundant accessible active sites and short electron and ion pathways. The in situ generated carbon nanosheet frameworks can not only offer a conductive network but also protect the active FeP from oxidation. As a result, hollow FeP/C nanosheets exhibit excellent electrocatalytic performance for the hydrogen evolution reaction in 0.5 m H2SO4 with a quite low overpotential of 51.1 mV at 10 mA cm-2, small Tafel slope of 41.7 mV dec-1, and remarkable long-term stability. The study highlights the in situ synthesis of two-dimensional metal phosphide/C nanocomposites with highly porous features for advanced energy storage and conversion.