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Density functional study of oxygen on Cu(100) and Cu(110) surfaces
Using density-functional theory within the generalized gradient approximation, we investigate the interaction between atomic oxygen and Cu(100) and Cu(110) surfaces. We consider the adsorption of
Vacancies and interstitials in indium nitride: Vacancy clustering and molecular bondlike formation from first principles
We investigate the structural and electronic properties and formation energies of vacancy, interstitial, and antisite defects, as well as complex formation, in wurtzite InN using first-principles
Nitrogen vacancies in InN: Vacancy clustering and metallic bonding from first principles
We perform first-principles density-functional theory calculations to investigate the structural and electronic properties and the formation energies of nitrogen vacancies in wurtzite InN. We report
A potential material for hydrogen storage: a Li decorated graphitic-CN monolayer.
TLDR
The results suggest that the Li decorated CN could be a promising hydrogen storage material under realistic conditions, and shows a high theoretical gravimetric density of 10.81 wt%.
Boron-Doped g-C6N6 Layer as a Metal-Free Photoelectrocatalyst for N2 Reduction Reaction
Ammonia is one of the most important industrial chemicals due to its wide application in various fields. However, its synthesis requires heavy energy consumption and harsh reaction conditions. Here...
Electrostatic interaction assisted synthesis of a CdS/BCN heterostructure with enhanced photocatalytic effects
In this manuscript, a novel photocatalyst, CdS/BCN composites with CdS nanoparticles in situ grown on BCN nanosheets (CdS/BCN), was synthesized via a simple electrostatic interaction assisted
Strain Engineering of Defect-free Single-Layer MoS2 substrate for Highly Efficient Single-Atom Catalysis of CO Oxidation.
TLDR
The present findings offer a new avenue to inhibit the transition metal atoms from clustering into nano- clusters/particles, and provide clear guidance to the development of highly cost-efficient and stable SACs on defect-free substrates.
Net W monolayer: A high-performance electrode material for Li-ion batteries
“Two-dimensional materials as electrodes” is believed to be one of the key solutions for the development of future battery technologies. Based on the first-principles calculations, we predict that a
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