Identification of RdRp-NiRAN/JAK1 Dual-Target Drugs for COVID-19 Treatment.

Inhibition of virus replication and inflammatory response is important for the treatment of severe COVID-19 patients. RNA-dependent RNA polymerase (RdRp) is indispensable for SARS-CoV-2 replication, and Janus kinase (JAK) 1 inhibitors exert immunosuppressive effects. RdRp/JAK1 dual-target drugs are expected to ameliorate the severity of the COVID-19 disease.

Polar Covalent Triazine Frameworks as High-Performance Potassium Metal Battery Cathodes.

The exploration of potassium metal batteries (PMBs) has been intensified, leveraging potassium's abundant availability, low redox potential, and small Stokes radius. Covalent triazine frameworks (CTFs) stand out for their accessible nitrogen sites and customizable structures, making them attractive electrode materials. Nonetheless, there is a lack of established design principles to guide the development of high-performance PMBs using CTFs.

HPO-Impregnated Covalent Organic Framework Membrane on Separators to Prevent Lithium Metal Anode Dendrite Growth.

Inhibiting the growth of lithium dendrites is crucial for battery safety. For separators, their favorable electrolyte wettability, uniform current density, and high ionic conductivity are beneficial for avoiding Li dendrite growth. In this work, we propose a separator (PA@COF/PP) by modifying a polypropylene separator with HPO-functionalized covalent organic frameworks.

Molecular docking with conformer-dependent charges.

Determination of protein-ligand interactions is crucial for structure-based drug design. But, accurate prediction of the binding structures of protein-ligand is still a major challenge for molecular docking methods. Herein, we developed molecular docking with conformer-dependent charges (MDCC), a docking method to combine conformational search with RESP charges.

Machine learning aided design of single-atom alloy catalysts for methane cracking.

The process of CH cracking into H and carbon has gained wide attention for hydrogen production. However, traditional catalysis methods suffer rapid deactivation due to severe carbon deposition. In this study, we discover that effective CH cracking can be achieved at 450 °C over a Re/Ni single-atom alloy via ball milling.

Hydrogen-Bond-Network Breakdown Boosts Selective CO Photoreduction by Suppressing H Evolution.

Conventional strategies for highly efficient and selective CO photoreduction focus on the design of catalysts and cocatalysts. In this study, we discover that hydrogen bond network breakdown in reaction system can suppress H evolution, thereby improving CO photoreduction performance. Photosensitive poly(ionic liquid)s are designed as photocatalysts owing to their strong hydrogen bonding with solvents.

Contact-Electro-Catalysis for Direct Oxidation of Methane under Ambient Conditions.

The conversion of methane under ambient conditions has attracted significant attention. Although advancements have been made using active oxygen species from photo- and electro- chemical processes, challenges such as complex catalyst design, costly oxidants, and unwanted byproducts remain. This study exploits the concept of contact-electro-catalysis, initiating chemical reactions through charge exchange at a solid-liquid interface, to report a novel process for directly converting methane under ambient conditions.

Metal-Organic Frameworks: Direct Synthesis by Organic Acid-Etching and Reconstruction Disclosure as Oxygen Evolution Electrocatalysts.

Metal-organic frameworks (MOFs) have emerged as promising oxygen evolution reaction (OER) electrocatalysts. Chemically bonded MOFs on supports are desirable yet lacking in routine synthesis, as they may allow variable structural evolution and the underlying structure-activity relationship to be disclosed. Herein, direct MOF synthesis is achieved by an organic acid-etching strategy (AES).

Photocatalytic CO reduction to syngas using metallosalen covalent organic frameworks.

Metallosalen-covalent organic frameworks have recently gained attention in photocatalysis. However, their use in CO photoreduction is yet to be reported. Moreover, facile preparation of metallosalen-covalent organic frameworks with good crystallinity remains considerably challenging.

MXene-Derived Na -Pillared Vanadate Cathodes for Dendrite-Free Potassium Metal Batteries.

Cation-intercalated vanadates, which have considerable promise as the cathode for high-performance potassium metal batteries (PMBs), suffer from structural collapse upon K insertion and desertion. Exotic cations in the vanadate cathode may ease the collapse, yet their effect on the intrinsic cation remains speculative. Herein, a stable and dendrite-free PMB, composed of a Na and K co-intercalated vanadate (NKVO) cathode and a liquid NaK alloy anode, is presented.

Optimized synthesis of anti-COVID-19 drugs aided by retrosynthesis software.

Considering the millions of COVID-19 patients worldwide, a global critical challenge of low-cost and efficient anti-COVID-19 drug production has emerged. Favipiravir is one of the potential anti-COVID-19 drugs, but its original synthetic route with 7 harsh steps gives a low product yield (0.8%) and has a high cost ($68 per g).

Protocol for ambient CO capture and conversion into HCOOH and NHHPO.

CO capture and utilization into liquid fuels and high-added-value chemicals has been regarded as an attractive strategy to mitigate excessive carbon emissions. Here, we present a protocol to capture and convert CO into pure formic acid (HCOOH) solution and solid fertilizer (NHHPO). We describe steps for synthesis of an IRMOF3-derived carbon-supported PdAu heterogeneous catalyst (PdAu/CN-NH), which can efficiently catalyze (NH)CO-captured CO into formate under ambient conditions.

Single-atom alloy Ir/Ni catalyst boosts CO methanation mechanochemistry.

A new catalytic approach is pioneered to achieve CO methanation a single atom alloy Ir/Ni catalyst using a ball-milling method. This Ir/Ni catalyst exhibits a TOF of 10244 h and a 220 h lifetime at 350 °C without deactivation, illustrating excellent catalytic efficiency in the presence of mechanical energy.

Distilling universal activity descriptors for perovskite catalysts from multiple data sources multi-task symbolic regression.

Developing activity descriptors data-driven machine learning (ML) methods can speed up the design of highly active and low-cost electrocatalysts. Despite the fact that a large amount of activity data for electrocatalysts is stored in the literature, data from different publications are not comparable due to different experimental or computational conditions. In this work, an interpretable ML method, multi-task symbolic regression, was adopted to learn from data in multiple experiments.

Nb CT MXene Derived Polymorphic Nb O.

Previously, heat treatment was the only feasible route for tuning the crystal phases of niobium pentoxide (Nb O ). With the use of Nb CT MXene precursors, the first case of phase tuning of Nb O in the low-temperature hydrothermal synthesis using sulfuric acid regulating agents is presented. By varying the amount of the agent, four pure-phase Nb O crystals and mixed phases in-between are obtained.

Hydrogenation Reactions with Synergistic Catalysis of Pd single atoms and nanoparticles under Near-Ambient Conditions.

Due to the limited resources and high cost of noble metals, boosting their catalytic activities is highly desired in the current catalysis industry. Here, we report a synergetic catalyst, combining Pd and Pd species in a nitrogen-doped porous carbons (NPC), which shows boosted catalytic activities in hydrogenation reactions of organic nitro compounds (nitrobenzene, 4-nitrophenol, 1-nitronaphthalene and 1-nitropropane) under near ambient conditions. This synergetic catalyst NPC-[Pd] was synthesized by partial reduction of a palladium-loaded NPC.

Heterogenization of Salen Metal Molecular Catalysts in Covalent Organic Frameworks for Photocatalytic Hydrogen Evolution.

Integrating a molecular catalyst with a light harvester into a photocatalyst is an effective strategy for solar light conversion. However, it is challenging to establish a crystallized framework with well-organized connections that favour charge separation and transfer. Herein, we report the heterogenization of a Salen metal complex molecular catalyst into a rigid covalent organic framework (COF) through covalent linkage with the light-harvesting unit of pyrene for photocatalytic hydrogen evolution.

MXene-Derived Metal-Organic Framework@MXene Heterostructures toward Electrochemical NO Sensing.

The electrochemical sensing of nitric oxide (NO) molecules by metal-organic framework (MOF) catalysts has been impeded, to a large extent, owing to their poor electrical conductivity and weak NO adsorption. In this work, incomplete in situ conversion of V CT (T = terminal atoms) MXene to MOF is adopted, forming MOF@MXene heterostructures, which outperform MXene and MOF monocomponents toward electrochemical NO sensing. Density functional theory (DFT) calculation results indicate metal-like electronic characters for the heterostructure benefiting from the dominating contribution of the V 3d orbitals of the metallic MXene.

Ultrasensitive NO Sensor Based on a Nickel Single-Atom Electrocatalyst for Preliminary Screening of COVID-19.

A new coronavirus, SARS-CoV-2, has caused the coronavirus disease-2019 (COVID-19) epidemic. A rapid and economical method for preliminary screening of COVID-19 may help to control the COVID-19 pandemic. Here, we report a nickel single-atom electrocatalyst that can be printed on a paper-printing sensor for preliminary screening of COVID-19 suspects by efficient detection of fractional exhaled nitric oxide (FeNO).

Flavanthrene derivatives as photostable and efficient singlet exciton fission materials.

Singlet exciton fission (SF) is believed to have the potential to break the Shockley-Queisser limit for third-generation solar cell devices, so it has attracted great attention. Conventional linear acene based SF materials generally suffer from low triplet energy and poor photostability. We report herein two flavanthrene derivatives, EH-Fla and TIPS-Fla, as new photostable singlet exciton fission materials.

Liquid Sunshine: Formic Acid.

"Liquid sunshine" is the conceptual green liquid fuel that is produced by a combination of solar energy, CO, and HO. Alcohols are commonly regarded as the preferred candidates for liquid sunshine because of their advantages of high energy density and extensive industrial applications. However, both the alcohol synthesis and H release processes require harsh reaction conditions, resulting in large external energy input.

Protocol for fabrication and characterization of Fe-SAC@COF for electrocatalytic oxygen evolution reaction.

Single-atom catalysts (SACs) have promising atomic utilization efficiency and catalytic activity, but their construction with a specific coordination mode remains challenging. This protocol describes the synthesis of a coordinated Fe-SAC@COF for boosted electrocatalytic oxygen evolution reaction (OER). We also detail the steps for single iron atoms confinement and characterization of the COF and Fe-SAC@COF with X-ray diffraction and transmission electron microscopy technique.

First-principles study of CO hydrogenation to formic acid on single-atom catalysts supported on SiO.

The hydrogenation of CO into valuable chemical fuels reduces the atmospheric CO content and also has broad economic prospects. Support is essential for catalysts, but many of the reported support materials cannot meet the requirements of accessibility and durability. Herein, we theoretically designed a series of single-atom noble metals anchored on a SiO surface for CO hydrogenation using density functional theory (DFT) calculations.