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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Molecular-Scale Nanodiamond with High-Density Color Centers Fabricated from Graphite by Laser Shocking
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Molecular Control of Heterogeneous Electrocatalysis through Graphite Conjugation
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In-Plane Structural Fluctuations in Differently Condensed Graphitic Carbon Nitrides
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Interrogating the Interplay between Hydrogen and Halogen Bonding in Graphitic Carbon Nitride Building Blocks
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Toward Quantum Confinement in Graphitic Carbon Nitride-Based Polymeric Monolayers
raphitic carbon nitride (g-C 3 N 4 ) has garnered much attention due to its potential as an efficient metal-free photocatalyst. This study examines the evolution of properties in zero-dimensional quantum dots up to sizable clusters that mimic extended g-C 3 N 4 monolayers. We employ density functional theory to investigate systematically the structural, electronic, and optical properties of the g-C 3 N 4 -based melamine and heptazine building blocks using a “bottom-up” construction of polymeric monolayers. The results from our computations indicate that the melamine- and heptazine-based polymeric g-C 3 N 4 systems must be reduced to at least 2.74 and 4.00 nm, respectively, to observe an increase of its optical gap with a size reduction. The present study also examines the nature of the electronic transitions exhibited by g-C 3 N 4 -based monolayers through full natural transition orbital and density of state analyses. Furthermore, the most promising sites for water splitting and subsequent chemical doping studies are identified, which generally correspond to the nitrogen and carbon atoms, respectively.
Saturable Absorption of Free-Electron Laser Radiation by Graphite near the Carbon K-Edge
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Enhanced Charge Separation in Single Atom Cobalt Based Graphitic Carbon Nitride: Time Domain Ab Initio Analysis
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Persistence of Structural Lubricity on Contaminated Graphite: Rejuvenation, Aging, and Friction Switches
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Effective Lithium Passivation through Graphite Coating for Lithium Metal Batteries
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