TM2-B2 Active Sites Supported on Defective C3N towards Electrochemical CO2 Reduction: a Theretical Perspective.
Sign Up to like & getrecommendations! Published in 2022 at "ChemSusChem"
DOI: 10.1002/cssc.202202209
Abstract: Developing high-performance electrocatalysts for CO2 reduction reaction (CO2RR) holds great potential to mitigate the depletion of fossil feedstocks and abate the emission of CO2. In this contribution, using density functional theory calculations, we systematically investigated… read more here.
Keywords: supported defective; active sites; c3n; co2 reduction ... See more keywords
Trap effects on vacancy defect of C3N as anode material in Li-ion battery
Sign Up to like & getrecommendations! Published in 2019 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2018.12.275
Abstract: Abstract Two-dimensional single-layer C3N has attracted extensive attentions currently owing to its excellent mechanical and electronic properties. In this work, as a potential anode material in lithium-ion battery, the pristine and defect-containing C3N are systematically… read more here.
Keywords: anode material; ion; ion battery; lithium ion ... See more keywords
Metallic two-dimensional C3N allotropes with electron and ion channels for high-performance Li-ion battery anode materials
Sign Up to like & getrecommendations! Published in 2020 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2020.146254
Abstract: Abstract Two-dimensional monolayer C3N has attracted much attention in many fields, owing to its unique mechanical, electrical and thermal properties and diverse structure. However, the physical origin of these properties lacks a systematic and clear… read more here.
Keywords: c3n allotropes; two dimensional; ion; dimensional c3n ... See more keywords
Transition metal doped C3N monolayer as efficient electrocatalyst for carbon dioxide electroreduction: A computational study
Sign Up to like & getrecommendations! Published in 2021 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2020.148568
Abstract: Abstract Recently, two-dimensional graphitic carbon nitrides have emerged as potential electrocatalysts for CO2 electroreduction (CO2ER). Herein, a series of transition metal (M=Mn-Cu, Ru-Ag) doped C3N monolayer (M-C3N) as a novel CO2ER catalyst has been investigated… read more here.
Keywords: transition metal; metal doped; doped c3n; c3n ... See more keywords
Understanding interfacial interaction characteristics of carbon nitride reinforced epoxy composites from atomistic insights
Sign Up to like & getrecommendations! Published in 2021 at "Carbon"
DOI: 10.1016/j.carbon.2020.08.067
Abstract: Abstract Two-dimensional carbon nitride (C3N) is a promising alternative to graphene (GN) as the reinforcement in epoxy composites, yet the complicated interfacial interactions have not been fully understood, which restricts the application of using C3N… read more here.
Keywords: interfacial interaction; carbon nitride; epoxy composites; c3n ... See more keywords
Charge-modulated CO2 capture of C3N nanosheet: Insights from DFT calculations
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Engineering Journal"
DOI: 10.1016/j.cej.2017.12.113
Abstract: Abstract Increasing concerns about the atmospheric CO2 concentration and its impact on the environment promote developing new materials and technologies for efficient CO2 capture and conversion. Here, for the first time we investigate the CO2… read more here.
Keywords: adsorption; co2 capture; co2; c3n ... See more keywords
Investigation of fracture and mechanical properties of monolayer C3N using molecular dynamic simulations
Sign Up to like & getrecommendations! Published in 2021 at "Mechanics of Materials"
DOI: 10.1016/j.mechmat.2021.103895
Abstract: Abstract Molecular dynamics simulations are used to study the mechanical and fracture properties of C3N. The impact of initial crack orientation on the crack path is studied by applying tensile strain to C3N sheets containing… read more here.
Keywords: strength c3n; c3n using; molecular dynamic; fracture ... See more keywords
Performance effects of doping engineering on graphene-like C3N as an anode material for alkali metal ion batteries
Sign Up to like & getrecommendations! Published in 2020 at "Materials Science in Semiconductor Processing"
DOI: 10.1016/j.mssp.2020.104946
Abstract: Abstract Growing demands for rechargeable batteries have promoted the design of high-performance electrode materials. Based on first-principles calculations, we investigate the selected B-doping C3N monolayer as an alternative anode material for Li-, Na-, and K-ion… read more here.
Keywords: alkali metal; metal; ion batteries; anode material ... See more keywords
Bandgap engineering of two-dimensional C3N bilayers
Sign Up to like & getrecommendations! Published in 2021 at "Nature Electronics"
DOI: 10.1038/s41928-021-00602-z
Abstract: Carbon materials such as graphene are of potential use in the development of electronic devices because of properties such as high mechanical strength and electrical and thermal conductivity. However, technical challenges, including difficulties in generating… read more here.
Keywords: c3n bilayers; stacked bilayers; two dimensional; bandgap engineering ... See more keywords
Aluminum nanocomposites reinforced with monolayer polyaniline (C3N): assessing the mechanical and ballistic properties
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DOI: 10.1039/d0ra03204b
Abstract: This study unveils C3N, a new material that serves as an excellent reinforcement to enhance the mechanical properties of aluminum using a molecular dynamics simulation method. Results show that the C3N nanosheets greatly improve the… read more here.
Keywords: nanocomposites reinforced; aluminum nanocomposites; mechanical properties; properties aluminum ... See more keywords
Comparative investigation of the mechanical, electrical and thermal transport properties in graphene-like C3B and C3N
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Applied Physics"
DOI: 10.1063/1.5122678
Abstract: By using state-of-the-art first-principles calculations based on density functional theory (DFT), we conduct a comparative study of the mechanical, electrical, and in-plane thermal transport properties of recently synthesized graphenelike C3B and C3N nanosheets. Our DFT… read more here.
Keywords: transport properties; thermal transport; c3b; mechanical electrical ... See more keywords