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Construction of poly-iodine aromatic carboxylate Mn/Co frameworks and iodine adsorption behavior
Two poly-iodine aromatic tricarboxylate complexes: {(Me 2 NH 2 )[Mn(TIBTC)(2, 2'-bipy)(H 2 O)]} n ( 1 ) and {(Me 2 NH 2 )[Co(TIBTC)(DMA)]} n ( 2 ) (DMA = N , N -dimethy...
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Epoxidation of O2 and C3H6 on M1/PTA Single-Atom Catalyst: Theory and Calculation Simulations
Density functional theory (DFT) computational studies of a series of single-atom catalysts (SACs).
Geometry of M 1 /PTA (M 1 = Mn, Fe, Co, Ru, Rh, Pd,...
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Heteroatom do** regulates the catalytic performance of single-atom catalyst supported on graphene for ORR
Replacing fossil fuels with fuel cells is a feasible way to reduce global energy shortages and environmental pollution. However, the oxygen reduction...
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How water molecules occupying the active site of a single-atom catalyst affect the electrochemical reduction of carbon dioxide
In single-atom catalysts (SACs), the single atoms are often exposed as protrusions above the substrate. The solvent molecules in the electrocatalytic...
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High efficiency carbon nanotubes-based single-atom catalysts for nitrogen reduction
Carbon-based single-atom catalysts (SACs) for electrochemical nitrogen reduction reaction (NRR) have received increasing attention due to their...
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Electronic Structure and Magnetic Properties of Penta-Graphene Nanoribbons: Configurations and Adsorption Effects
We investigated the stability, electronic structure, and magnetic properties of three different of penta-graphene nanoribbon (PGNR) geometries using...
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Nickel dual-atom sites for electrochemical carbon dioxide reduction
Dual-atom catalysts, combining single-atom catalysts and metal alloys, are promising electrocatalysts for CO 2 reduction but are limited by sluggish CO
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Hierarchical pores in degradable polymer-based aerogel for CO\(_2\) adsorption
Gas adsorption materials, such as active carbon and zeolite, are known to cause second pollution after being used, due to their non-degradability. In...
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NO2 adsorption behaviors on the intrinsic, B-site doped, and oxygen vacancy defective LaFeO3 (010) surface
The first-principle calculations were performed to study the NO 2 adsorption behaviors on the intrinsic, B-site doped, and oxygen vacancy defective...
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First-principles study of hydrogen sulfide decomposition on Sc-Ti3C2O2 single-atom catalyst
ContextHydrogen sulfide gas poses significant risks to both human health and the environment, with the potential to induce respiratory and...
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Metal atom-induced microenvironment regulation in polymeric carbon nitride for photocatalytic hydrogen evolution
Develo** high-efficiency and stable semiconductor photocatalysts is crucial for realizing the practical applications of photocatalysis. Polymeric...
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Atom Do** Engineering of Transition Metal Phosphides for Hydrogen Evolution Reactions
Transition metal phosphides (TMPs) have attracted attention in electrocatalytic hydrogen production because of their multiple active sites,...
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Reversible lewisite adsorption/desorption on the transition-metal-doped graphene: first-principle calculations
Arsenical compound lewisite was developed as a potent chemical warfare agent in the blister agent class and later abandoned in the war areas....
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Rational design and energy catalytic application of high-loading single-atom catalysts
It is well known that single-atom catalysts (SACs) have become a hot topic in the field of catalysis due to their advantages such as 100% metal atom...
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Regulating the Oxygen Affinity of Single Atom Catalysts by Dual-atom Design for Enhanced Oxygen Reduction Reaction Activity
This work chooses Cu/Fe single-atom catalysts(SACs) with weak/strong oxygen affinity to clarify the effect of dual-atom configuration on oxygen...
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Single-atom nanozymes shines diagnostics of gastrointestinal diseases
Various clinical symptoms of digestive system, such as infectious, inflammatory, and malignant disorders, have a profound impact on the quality of...
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Tailoring coordination environments of single-atom electrocatalysts for hydrogen evolution by topological heteroatom transfer
The rational design of carbon-supported transition-metal single-atom catalysts requires the precise arrangement of heteroatoms within the single-atom...
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Adsorption and Corrosion Behavior of Polyacrylamide and Polyvinylpyrollidone as Green Coatings for Mg–Al–Zn–Mn Alloy: Experimental and Computational Studies
Herein, the corrosion investigation for various coatings (polyacrylamide (PA), polyvinylpyrollidone (PVP) and mix of PA and PVP with the following...
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Gold single atom-based aptananozyme as an ultrasensitive and selective colorimetric probe for detection of thrombin and C-reactive protein
An ultra-efficient biocatalytic peroxidase-like Au-based single-atom nanozyme (Au-SAzymes) has been synthesized from isolated Au atoms on black...
