First-Principles Observation of Bonded 2D BC Bilayers.

Two-dimensional (2D) B-C compounds possess rich allotropic structures with many applications. Obtaining new 2D BC structures is highly desirable due to the novel applications of three-dimensional (3D) BC in protections. In this work, we proposed a new family of 2D BC from the first-principles calculations.

Spin Polarization-Induced Facile Dioxygen Activation in Boron-Doped Graphitic Carbon Nitride.

Dioxygen (O) activation is a vital step in many oxidation reactions, and a graphitic carbon nitride (g-CN) sheet is known as a famous semiconductor catalytic material. Here, we report that the atomic boron (B)-doped g-CN (B/g-CN) can be used as a highly efficient catalyst for O activation. Our first-principles results show that O can be easily chemisorbed at the B site and thus can be highly activated, featured by an elongated O-O bond (∼1.