Exploring high-efficiency electrocatalysts of metal-doped two-dimensional C₄N for oxygen reduction, oxygen evolution, and hydrogen evolution reactions by first-principles screening

Abstract

The HER/ORR/OER on 3d, 4d, and 5d transition metal doped C4N are studied using DFT methods.

The regulatory function of the d-orbital structure in TM@g-t-C4N3 for bifunctional catalysis of the oxygen evolution/reduction reaction

“…In order to uncover the origin of catalytic activity of TM@g-t-C 4 N 3 , the descriptor ( φ ) based on intrinsic properties of TM atoms is introduced, 63 which is calculated using the formula: φ = θ d × χ TM where θ d represents the number of valence electrons in d orbitals of TM atoms and χ TM is the Pauling's electronegativity. The definition of φ suggests that φ is a comprehensive quantity to estimate the ability of TM atoms to accommodate and gain electrons.…”

“…In order to uncover the origin of catalytic activity of TM@g-t-C 4 N 3 , the descriptor (j) based on intrinsic properties of TM atoms is introduced, 63 which is calculated using the formula:…”

Selenium heteroatom-doped mesoporous carbon as an efficient air-breathing electrode for rechargeable lithium–oxygen batteries

“…There are many options for cathodes such as sulphur, organic cathodes, and air (O 2 ). [1][2][3] Thus, much attention has recently been devoted to the development of post-lithium-ion batteries such as lithiumsulphur (Li-S) and lithium-oxygen (Li-O 2 ) batteries. Therefore, the development of next-generation high energy density batteries is indispensable.…”

Theoretical prediction of emerging high-performance trifunctional ORR/OER/HER single-atom catalysts: transition metals anchored into π–π conjugated graphitic carbon nitride (g-C10N3)

“…10 The 2D carbon-nitride nanomaterials ( e.g. , g-C 3 N 4 , 11 C 2 N, 12 C 3 N, 13 C 4 N, 14 C 9 N 4 , 15 etc. ) have been extensively studied and have shown great potential in the field of electrocatalysis, and their structures are shown in Scheme 1.…”