Efficient photoreduction of carbon dioxide to ethanol using diatomic nitrogen-doped black phosphorus.

Successful conversion of CO into C products requires the development of new catalysts that overcome the difficulties in efficient light harvesting and CO-CO coupling. Herein, density functional theory (DFT) is used to assess the photoreduction properties of nitrogen-doped black phosphorus. The geometric structure, redox potential, first step of hydrogenation activation, CO desorption, and CO-CO coupling are systematically calculated, based on which the diatomic nitrogen-doped black phosphorus (N@BP) stands out.

Characterization of Type I/II g-CN/MoS van der Waals Heterostructures: A New Theoretical Insight.

The charge transfer mechanism of the g-CN/MoS heterojunction is still disputed. Some regard it as a type I pathway, some regard it as a type II pathway, and still some regard it as a Z-scheme pathway. Especially, the results obtained by density functional theory (DFT) calculations are not totally in agreement.

Tuning the Carrier Transfer Behavior of Coaxial ZnO/ZnS/ZnIn S Nanorods with a Coherent Lattice Heterojunction Structure for Photoelectrochemical Water Oxidation.

Invited for this month's cover is the group of Feng Li at the Ningxia University. The image shows how the coherent lattice heterojunction interface can play a role in the efficient separation of photogenerated carriers of ZnO-based photoanode for photoelectrochemical water splitting. The Research Article itself is available at 10.

Tuning the Carrier Transfer Behavior of Coaxial ZnO/ZnS/ZnIn S Nanorods with a Coherent Lattice Heterojunction Structure for Photoelectrochemical Water Oxidation.

Serious degradation and the short photogenerated carrier lifetime for the wide-bandgap semiconductor ZnO have become prominent issues that negatively affect photoelectrochemical (PEC) water splitting. Herein, a novel electron transport pathway was constructed by simple but effective coaxial growth of ZnO/ZnS/ZnIn S heterostructure nanoarrays to increase the carrier separation efficiency. This new photoanode fulfilled the requirements of both favorable band alignment and stability, achieving a stable photocurrent density of 1.

One-step fabricated Zr-supported, CaO-based pellets via graphite-moulding method for regenerable CO capture.

Calcium looping (CaL) belongs to a promising high-temperature CO capture technology because of adopting cheap and extensive source CaO-based sorbents. However, CaO-based sorbents are prone to occur the issues of sintering and elutriation in the fluidized-bed reactors. To further enhance the practicability, the Zr-supported, CaO-based sorbent pellets were produced using the graphite-moulding method.

First-principles calculations of 0D/2D GQDs-MoS mixed van der Waals heterojunctions for photocatalysis: a transition from type I to type II.

The fabrication of type II heterojunctions is an efficient strategy to facilitate charge separation in photocatalysis. Here, mixed dimensional 0D/2D van der Waals (vdW) heterostructures (graphene quantum dots (GQDs)-MoS) for generating hydrogen from water splitting are investigated based on density functional theory (DFT). The electronic and photocatalytic properties of three heterostructures, namely, CH-MoS, CH-MoS and CH-MoS are estimated by analyzing the density of states, charge density difference, work function, Bader charge, absorption spectra and band alignment.

Diffusive Skin Effect in Zeolites.

Effective contact and collision between reactants and active sites are essential for heterogeneous catalysis. Herein, we investigated molecular diffusion in more than 200 kinds of zeolites, and an intriguing "diffusive skin effect" was observed, whereby molecules migrated along the pore walls of zeolites (, diffusion trajectories) because of the effect of the guest-host interaction and diffusion barrier. Furthermore, it was found that such a "diffusive skin effect" of zeolites would strongly promote the contacts and collisions between reactants and active sites in the reaction process, which might effectively promote the zeolite-catalyzed performance.

Safety, antitumor activity and biomarkers of sugemalimab in Chinese patients with advanced solid tumors or lymphomas: results from the first-in-human phase 1 trial.

Background: This first-in-human phase 1 trial is to evaluate the safety, pharmacokinetics, preliminary efficacy, and biomarkers of sugemalimab, a full-length, fully human anti-PD-L1 monoclonal antibody, in Chinese patients with advanced malignancies.

Methods: Eligible patients with unresectable advanced or metastatic solid tumors or lymphomas were enrolled in phase 1a to receive sugemalimab following a modified 3 + 3 design. The primary endpoints included safety, tolerability, and the recommended Phase 2 dose (RP2D).

Theoretical Studies on the Oligomerization of Silicate Species in Basic Solution.

The possible reaction pathways of silicate species to linear- and ring-structure oligomers up to silicate hexamers in the basic medium have been studied using the density functional theory. The calculations were performed at the ωB97XD/6-31+G(d,p) level, and the integral equation formalism polarizable continuum model was employed to simulate the solvent effects, and it was found that they are appropriate in exploring the reaction mechanism of silicate species condensation. There are two steps in the anionic silicate condensation reactions: the SiO-Si bond formation step and the dehydration step.

Experimental and DFT studies on oxygen release and migration mechanisms of LaAl-type perovskites as catalyst supports in biomass-to-H conversion.

Perovskites are potential candidates for catalyst supports in biomass gasification to produce high-purity H2 due to their excellent redox properties. However, the significant mechanism of lattice oxygen release and migration in perovskites has not been clearly understood. In this work, the characteristics of surface oxygen release and subsurface oxygen migration in various LaAl-type perovskites were investigated by experiments and density functional theory calculations.

Gating control effect facilitates excellent gas selectivity in a novel Na-SSZ-27 zeolite.

A novel Na-SSZ-27 zeolite was demonstrated to possess excellent H2/CO2 diffusion selectivity of more than 100. This investigation highlights the crucial effect of the "gating control" of the 8-ring windows on the separation, where sodium cations act as gates to selectively control the diffusion of CO2 and promote the selectivity for H2.

Monomolecular Dehydration of Ethanol into Ethylene over H-MOR Studied by Density Functional Theory.

The framework effect of H-mordenite (H-MOR) zeolite on monomolecular dehydration of ethanol to ethylene has been simulated based on density functional theory. It is indicated that both the reaction mechanism and the activation energy barriers are significantly affected by the pore-confinement effect. In the 12-membered ring (12-MR), the energy barriers of the stepwise mechanism and the concerted mechanism are 35.

[In vitro chemo-sensitivity MTT assay guided intraperitoneal chemotherapy for malignant ascites].

Objective: To evaluate the feasibility and efficacy of intraperitoneal chemotherapy for malignant ascites caused by different types of abdominal cancers guided by chemo-sensitivity methyl tetrojolium coloremetric (MTT) assay in vitro.

Methods: Cancer cells in the malignant ascites were collected for MTT assay to determine the chemo-sensitivity. The drug producing the highest or the second highest inhibition rate was selected for intraperitoneal chemotherapy.

Hyperthermia combined with intra-thoracic chemotherapy and radiotherapy for malignant pleural mesothelioma.

Background: Prognosis for patients with malignant pleural mesothelioma (MPM) remains poor and such patients require intensive treatment. Few studies have examined hyperthermia for MPM. The present study investigated the feasibility of hyperthermia combined with weekly chemo-radiotherapy for patients with MPM and estimated the efficacy of this regimen.