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A DFT investigation on transition metal (Co, Cr, Cu, Mn, Mo and Nb)-doped bismuth ferrite oxide (BiFeO3) for CO gas adsorption
Using density functional theory, the structural and electronic configuration of transition metal atom (Co, Cr, Cu, Mn, Mo, and Nb)-doped BiFeO 3 (BFO)...
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Mn-MOF catalyzed multi-site atom transfer radical polymerization electrochemical sensing of miRNA-21
A green electrochemical biosensor was developed based on metal-organic framework (MOF)-catalyzed atom transfer radical polymerization (ATRP) for...
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Adsorption profiles of chlorinated industrial gases on metal (Cu, Mn and Ni) doped fullerenes using DFT, QTAIM and NCI analysis
Nano-clusters are surface-active materials that have sparked a lot of attention among scientists in chemical research. It has found application in...
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Adsorption and photocatalytic study of dyes for waste-water treatment using Mn modified DyCrO3 nanomaterials
In the present work, DyCr 0.8 Mn 0.2 O 3 and DyCr 0.5 Mn 0.5 O 3 nanoparticles have been prepared via the sol-gel route and characterized by X-ray diffraction...
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Enhanced adsorption of odorous NH3 using transition metals (Cu, Fe, Ni, Mn, Ce) modified activated carbon
NH 3 with high toxicity and strong corrosion can cause harm to human health and aggravate the corrosion of equipment. In this paper, a series of...
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Density Functional Calculations of the Sequential Adsorption of Hydrogen on Single Atom and Small Clusters of Pd and Pt Supported on Au(111)
We have used density functional theory calculations to study the sequential adsorption of hydrogen on Pd and Pt atomic site catalysts such as...
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3.7.1 CO and N2 adsorption on metal surfaces - CO adsorption
This document is part of Part 4 'Adsorbate Species on Surfaces and Adsorbate-Induced Surface Core Level Shifts' of Subvolume A 'Adsorbate Layers on...
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Efficient nitrate electroreduction over Mn-doped Cu catalyst via regulating N-containing intermediates adsorption configuration
The electrochemical reduction of NO 3 − to NH 3 holds promise for economic and environmental benefits, presenting an energy-efficient alternative to the...
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Theoretical Investigation of Hydrogen Adsorption and Hydrogen Spillover on Graphene Monolayer-Supported Single Transitional Metal Atoms
Graphene-based nanostructures loaded with transitional metallic atoms have been identified as promising materials for hydrogen storage. In this...
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Impact of Carcinogenic Benzene on Electronic Properties of Mn- and Fe-Doped MoSe2 Monolayer
The impact of adsorption of benzene molecule on pristine and doped (Mn, Fe) MoSe2 monolayer is shown in this paper. The benzene, being a non-magnetic...
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Dual-Atom Catalysts for Metal-Air Batteries
Metal-air batteries have been extensively considered owing to their advantages like low cost, high energy density, and high safety. Recently, Zn-air...
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Multi-atom Catalysts for Hydrogen Evolution Reaction
Electrochemical water splitting plays a crucial role in hydrogen production. Develo** efficient electrocatalysts for the hydrogen evolution...
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Mn-single-atom nano-multizyme enabled NIR-II photoacoustically monitored, photothermally enhanced ROS storm for combined cancer therapy
RationaleTo realize imaging-guided multi-modality cancer therapy with minimal side effects remains highly challenging.
MethodsWe devised a...
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Dual-Atom Catalysts for Oxygen Evolution Reaction
Oxygen evolution reaction (OER) is a chemical reaction in the process of generating molecular oxygen in the oxidation of water during oxygenic...
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A Supported Metal Dual-Atom Site Catalyst for Oxygen Reduction: A First-Principles Study
AbstractDual-atom site catalysts with the adjacent metal atomic sites can cooperatively catalyze oxygen reduction reaction (ORR), showing great...
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Multi-atom Catalysts for Metal-Air Batteries
This chapter delves into the realm of multi-atom catalysts in the context of metal-air batteries. It provides a comprehensive exploration of their...
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Develo** a class of dual atom materials for multifunctional catalytic reactions
Dual atom catalysts, bridging single atom and metal/alloy nanoparticle catalysts, offer more opportunities to enhance the kinetics and...
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Promising single-atom catalysts for lithium-sulfur batteries screened by theoretical density functional theory calculations
Exploring prominent active centers with high catalytic activity is essential for develo** single-atom catalysts (SACs) towards lithium-sulfur...
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On the CO\(_{2}\) adsorption in a boron nitride analog for the recently synthesized biphenylene network: a DFT study
ContextRecent advances in nanomaterial synthesis and characterization have led to exploring novel 2D materials. The biphenylene network (BPN) is a...
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Pseudo-adsorption and long-range redox coupling during oxygen reduction reaction on single atom electrocatalyst
Fundamental understanding of the dynamic behaviors at the electrochemical interface is crucial for electrocatalyst design and optimization. Here, we...
