Edge-doped substituents as an emerging atomic-level strategy for enhancing M-N-C single-atom catalysts in electrocatalysis of the ORR, OER, and HER.

M-N-C single-atom catalysts (MN) have gained attention for their efficient use at the atomic level and adjustable properties in electrocatalytic reactions like the ORR, OER, and HER. Yet, understanding MN's activity origin and enhancing its performance remains challenging. Edge-doped substituents profoundly affect MN's activity, explored in this study by investigating their interaction with MN metal centers in ORR/OER/HER catalysis (Sub@MN, Sub = B, N, O, S, CH, NO, NH, OCH, SO; M = Fe, Co, Ni, Cu).

Simultaneously enhancing toluene adsorption and regeneration process by hierarchical pore in activated coke: a combined experimental and adsorption kinetic modeling study.

Activated coke is a type of commonly used adsorbent for benzene series VOCs such as toluene, but traditional microporous activated coke usually faces the challenge of poor regeneration performance. Herein, based on self-made activated cokes with typical pore configuration, we found that adsorption and regeneration of toluene can be simultaneously enhanced by constructing hierarchical pore in activated coke. Correlations of pore configuration with toluene adsorption capacity and regeneration efficiency reveal that micropore contributes for strong toluene adsorption; meso-macropore provides mass transfer channel for toluene desorption and regeneration process.

General Fabrication of Robust Alloyed Metal Anodes for High-Performance Metal Batteries.

Revitalizing metal anodes for rechargeable batteries confronts challenges such as dendrite formation, limited cyclicity, and suboptimal energy density. Despite various efforts, a practical fabrication method for dendrite-free metal anodes remains unavailable. Herein, focusing on Li as exemplar, a general strategy is reported to enhance reversibility of the metal anodes by forming alloyed metals, which is achieved by induction heating of 3D substrate, lithiophilic metals, and Li within tens of seconds.

Elucidating the impact of oxygen functional groups on the catalytic activity of M-N-C catalysts for the oxygen reduction reaction: a density functional theory and machine learning approach.

Efforts to enhance the efficiency of electrocatalysts for the oxygen reduction reaction (ORR) in energy conversion and storage devices present formidable challenges. In this endeavor, M-N-C single-atom catalysts (MN) have emerged as promising candidates due to their precise atomic structure and adaptable electronic properties. However, MN catalysts inherently introduce oxygen functional groups (OGs), intricately influencing the catalytic process and complicating the identification of active sites.

Effect of different defects on the competitive adsorption of formaldehyde and water on the surface of carbon materials: Density functional theory study.

The adsorption of formaldehyde by carbon materials is extremely limited and is also greatly influenced by the competitive adsorption of water. Therefore, it is of great significance to investigate the effect of different defects on the competitive adsorption of formaldehyde and water on the surface of carbon materials, and consequently the targeted modification of carbon materials to promote the adsorption of formaldehyde in air. In this study, multi-scale simulations were conducted to explore the problem of competitive adsorption of water and formaldehyde on the surface of carbon materials by quantum chemistry and molecular dynamics.

Investigation of the Mechanisms of CO/O Adsorption Selectivity on Carbon Materials Enhanced by Oxygen Functional Groups.

Power plant flue gas and industrial waste gas are produced in large quantities. Using these as feedstocks for CO electroreduction has important practical significance for the treatment of excessive CO emissions. However, O in such sources strongly inhibits the electrochemical conversion of CO.

Synergistic mechanism of formaldehyde adsorption by intrinsic defects and carboxyl groups on the surface of carbon materials.

The adsorption of formaldehyde on the original carbon material is limited. Determining the synergistic adsorption of formaldehyde by different defects on the carbon material is necessary for comprehensively understanding the mechanism of formaldehyde adsorption on the surface of the carbon material. The synergistic effect of intrinsic defects and oxygen-containing functional groups on formaldehyde adsorption on the surface of carbon materials was simulated and verified by experiments.

Effect of oxygen functional groups on competitive adsorption of benzene and water on carbon materials: Density functional theory study.

It is important to study the effect of oxygen-containing functional groups on the competitive adsorption mechanism of benzene and water on the surface of carbon materials, and to directional modification of activated carbon to improve its selective adsorption of benzene in air. In this study, the adsorption characteristics of benzene and water on original and linked ester, carboxyl, hydroxyl, carbon materials linked by ether groups were calculated by quantum chemical simulation based on density functional theory. The types and proportions of weak interactions in the adsorption process were calculated by energy decomposition analysis, and the adsorption mechanism of carbon materials for water and benzene was described.

Copper ferrite and cobalt oxide two-layer coated macroporous SiC substrate for efficient CO-splitting and thermochemical energy conversion.

CO-splitting and thermochemical energy conversion effectiveness are still challenged by the selectivity of metal/metal oxide-based redox materials and associated chemical reaction constraints. This study proposed an interface/substrate engineering approach for improving CO-splitting and thermochemical energy conversion through CuFeO and CoO two-layer coating SiC. The newly prepared material reactive surface area available for gas-solid reactions is characterized by micro-pores CuFeO alloy easing inter-layer oxygen micro mass exchanges across a highly stable SiC-CoO layer.

Promotion of formaldehyde degradation by electro-Fenton: Controlling the distribution of ·OH and formaldehyde near cathode to increase the reaction probability.

The mismatch of pollutant concentration and ·OH concentration is the key reason for the inefficient degradation of formaldehyde in the electro-Fenton system. Therefore, formaldehyde and ·OH are adsorbed near the cathode, and the high concentration reaction region is constructed to increase the reaction probability, which is called control of the reaction region. Through nitrogen doping modification of the activated carbon cathode, the adsorption capacity of the modified cathode for formaldehyde and active species, and the selectivity of the two-electron oxygen reduction reaction were deeply analyzed.

Activity origin of boron doped carbon cluster for thermal catalytic oxidation: Coupling effects of dopants and edges.

Catalytic oxidation plays important roles in energy conversion and environment protection. Boron-doped crystalline carbocatalyst has been demonstrated effective; however, the application potential of boron-doped amorphous carbocatalyst remains to be explored. For amorphous carbon material, finite-sized carbon clusters are the basic structural units, which exhibit unique activity due to edge and size effect.

Understanding the activity origin of oxygen-doped carbon materials in catalyzing the two-electron oxygen reduction reaction towards hydrogen peroxide generation.

Oxygen-doped carbon materials (OCM) have received a lot of attention for catalyzing the two-electron oxygen reduction reaction (2eORR) towards hydrogen peroxide generation, but the origin of their activity is not well understood. Based on density functional theory calculations, we introduce the Fukui function (f), a more comprehensive and accurate method for identifying active sites and systematically investigating the activity of carbon materials doped with typical oxygen functional groups (OGs). According to the results, only ether or carbonyl has the potential to become the activity origin.

A new insight into the SO adsorption behavior of oxidized carbon materials using model adsorbents and DFT calculations.

Heteroatom-doped carbon materials have been proven to be very effective for gas adsorption. Herein, edge-carboxylated graphene nanoplatelets with gradient oxygen contents and consistent pore structures were used as model adsorbents to independently determine the effects of the oxygen functionalization of carbon materials on the SO2 adsorption. The OGnPs were obtained by employing a simple ball milling method using dry ice by which an oxygen content as high as 14.