Computational Studies on Carbon Dots Electrocatalysis: A Review

Abstract

Electrocatalytic reactions possess wide application prospects in solving the energy crisis. Recently, the emerging 0D carbon dots (CDs) have become potential candidate materials due to their low cost, high conductivity, easy modification, and simple synthesis. CDs-based composite materials showcase attractive electrocatalytic performances because of the abundant active sites and charge distribution on the material surface. Considering the complicated structure of CDs, it's important to identify the specific catalytic activity source and understand catalytic mechanisms with the aid of theoretical method. In this review, the latest advancements are presented on improving the electrocatalytic activity and stability of CDs-based composite materials from theoretical perspective. Meanwhile, the opportunity and challenges about developing high-performance CDs catalysts are also highlighted.

Electron–phonon coupling-assisted universal red luminescence of o-phenylenediamine-based carbon dots

“…The main thermal change corresponded to the cracking of the carbon core, while the previous slight change may correspond to the decomposition of the surface shell. To further determine the polymerization process and the polymerization products of CDs, the polymerization method of oPD was analyzed by density functional theory calculation 58 , 59 . After acid-assisted protonation, polymerization can be carried out in two ways: longitudinal (formation of wide conjugated planar fragments) and lateral growth (formation of long linear polymer chains).…”

Carbon Dots in Bioimaging, Biosensing and Therapeutics: A Comprehensive Review

“…[83][84][85] For example, heteroatom doping can endow CDs regulated structural defects and enhanced optical properties. [86,87] These new surface states inhibit or eliminate the original O-states and promote radiative recombination, leading to higher QYs and doped CDs with excitation-independent emissions. [84] In addition to intrinsic property control achieved by element doping, post-synthetic modifications involving non-covalent and covalent coupling strategies can be used to further tune the functional properties of CDs (Table 2).…”

Harnessing versatile dynamic carbon precursors for multi-color emissive carbon dots

“…255 Far beyond the above promising applications, CDs alone or combined with various materials ( e.g. , noble metals, 256 metal oxides, 257 and carbon nitrides) have been extensively explored in photocatalysis 258 and electrocatalysis, 259 nanoenzymes, 260 and machine learning. 261…”