Single Boron Atom Anchored on Graphitic Carbon Nitride Nanosheet (B/g-C2N) as A Photocatalyst for Nitrogen Fixation: A First-Principles Study
نویسندگان
چکیده
منابع مشابه
Metal-functionalized single-walled graphitic carbon nitride nanotubes: a first-principles study on magnetic property
The magnetic properties of metal-functionalized graphitic carbon nitride nanotubes were investigated based on first-principles calculations. The graphitic carbon nitride nanotube can be either ferromagnetic or antiferromagnetic by functionalizing with different metal atoms. The W- and Ti-functionalized nanotubes are ferromagnetic, which are attributed to carrier-mediated interactions because of...
متن کاملGraphitic Carbon Nitride Nanotubes As Li-Ion Battery Materials: A First-Principles Study
First-principles calculations based on density functional theory are carried out to investigate the Li storage capability of graphitic carbon nitride nanotubes. The porous nanotubes provide unprecedented opportunity for energy storage due to their uniform size of pores in the wall and doubly bonded nitrogen at the edges of the pore. The calculations predict that the Li atoms can easily access t...
متن کاملGraphitic carbon nitride nanosheet electrode-based high-performance ionic actuator
Ionic actuators have attracted attention due to their remarkably large strain under low-voltage stimulation. Because actuation performance is mainly dominated by the electrochemical and electromechanical processes of the electrode layer, the electrode material and structure are crucial. Here, we report a graphitic carbon nitride nanosheet electrode-based ionic actuator that displays high electr...
متن کاملCO oxidation catalyzed by the single Co atom embedded hexagonal boron nitride nanosheet: a DFT-D study.
A single metal atom stabilized on two dimensional materials (such as graphene and h-BN) exhibits extraordinary activity in the oxidation of CO. The oxidation of CO by molecular O2 on a single cobalt atom embedded in a hexagonal boron nitride monolayer (h-BN) is investigated using first-principles calculations with dispersion-correction. It is found that the single Co atom prefers to reside in a...
متن کاملDoping finite-length carbon and boron nitride nanotubes with aluminium atom: A thermodynamic semiempirical investigation
The doping reaction of truncated boron nitride and carbon nanotubes with aluminium atom wastheoretically investigated. The AM1, PM3, and PM6 semiempirical methods have been used toevaluate the thermochemistry of doping reactions of single walled boron nitride nanotubes andcarbon nanotubes. The enthalpy changes, Gibbs free energy changes, and entropy changes of studieddoping reactions were evalu...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Chinese Physics B
سال: 2021
ISSN: 1674-1056
DOI: 10.1088/1674-1056/abe3f6