302
P. Veerakumar et al.
defects and functional groups on their interaction with catalytic phases, as well as
the advantages of structures in the electron/mass transfer process. Additionally, we
provide a comprehensive summary on the contribution of edges/defects, functional
groups, and doping structures to the intrinsic catalytic properties of graphene-based
metal-free catalysts.
Recently, the fluorescence mechanism of GQDs and C-dots has been extensively
resolved by experiments with some theoretical calculations. The fluorescence
properties of GQDs and C-dots turn out to be sensitive to their size, defects, edge
configuration, surface functional groups, heteroatom/element dopant, etc. The DFT
calculations are significantly helpful with the understanding about the fluorescence
properties of GQDs and C-dots. However, restricted to complicated involvement of
several factors, there is a room left for further investigation to gain better theoretical
understanding of fluorescence properties which could assist to design and develop
new advanced functional nanomaterials as well as enhance their applications.
7.7 Outlook
This book chapter highlights the important developments of functional carbon
nanomaterials for these most distinguished organic transformations by using DFT
methods. Notably, DFT is widely used in structure prediction, defects, phase
stability, property prediction, and screening for many industrially and biologically
important reactions. Thanks to the effective efforts of scientists and researchers
in DFT-related fields, much progress has been achieved in the direction of the
synthesis and characterization of these functional carbon nanomaterials and their
applications to various organic transformations. Among these materials, the porous
carbon materials have been the main choice for carbon nanomaterials in catalytic
applications, because of their special physiochemical properties, including large
surface area and pore volumes, active sites, low toxicity, and chemically modifiable
surfaces. The application of DFT in functional carbon nanomaterial-related chemistry helps design catalytically across a range of homogeneous and heterogeneous
catalysts. A variety of surface functional groups can be generated upon the bonding
or doping of heteroatoms such as N, O, P, S, B, etc., to defects in metal-free carbon
catalysts. Although focusing on electrostatic environmental effects may open new
routes toward the rational optimization of efficient catalysts, much more predictive
capacity is required with theoretical methods to have a transformative impact in
their computational design as well as fulfill the concept of sustainable chemistry
which should be the main objectives for future research and development (R&D).
Moreover, in that context significant stimulation and progress may also be expected
from virtual exploration and massive in DFT for the field of functional carbon
nanomaterials in near future.
Apart from the utilization of carbon nanomaterials in the fields of catalysis and
chemosensors, nowadays the usage of nanomaterials in biosensor has gained a great
importance and explored for point-of-care applications. The unique inherent prop-
P. Veerakumar et al.
defects and functional groups on their interaction with catalytic phases, as well as
the advantages of structures in the electron/mass transfer process. Additionally, we
provide a comprehensive summary on the contribution of edges/defects, functional
groups, and doping structures to the intrinsic catalytic properties of graphene-based
metal-free catalysts.
Recently, the fluorescence mechanism of GQDs and C-dots has been extensively
resolved by experiments with some theoretical calculations. The fluorescence
properties of GQDs and C-dots turn out to be sensitive to their size, defects, edge
configuration, surface functional groups, heteroatom/element dopant, etc. The DFT
calculations are significantly helpful with the understanding about the fluorescence
properties of GQDs and C-dots. However, restricted to complicated involvement of
several factors, there is a room left for further investigation to gain better theoretical
understanding of fluorescence properties which could assist to design and develop
new advanced functional nanomaterials as well as enhance their applications.
7.7 Outlook
This book chapter highlights the important developments of functional carbon
nanomaterials for these most distinguished organic transformations by using DFT
methods. Notably, DFT is widely used in structure prediction, defects, phase
stability, property prediction, and screening for many industrially and biologically
important reactions. Thanks to the effective efforts of scientists and researchers
in DFT-related fields, much progress has been achieved in the direction of the
synthesis and characterization of these functional carbon nanomaterials and their
applications to various organic transformations. Among these materials, the porous
carbon materials have been the main choice for carbon nanomaterials in catalytic
applications, because of their special physiochemical properties, including large
surface area and pore volumes, active sites, low toxicity, and chemically modifiable
surfaces. The application of DFT in functional carbon nanomaterial-related chemistry helps design catalytically across a range of homogeneous and heterogeneous
catalysts. A variety of surface functional groups can be generated upon the bonding
or doping of heteroatoms such as N, O, P, S, B, etc., to defects in metal-free carbon
catalysts. Although focusing on electrostatic environmental effects may open new
routes toward the rational optimization of efficient catalysts, much more predictive
capacity is required with theoretical methods to have a transformative impact in
their computational design as well as fulfill the concept of sustainable chemistry
which should be the main objectives for future research and development (R&D).
Moreover, in that context significant stimulation and progress may also be expected
from virtual exploration and massive in DFT for the field of functional carbon
nanomaterials in near future.
Apart from the utilization of carbon nanomaterials in the fields of catalysis and
chemosensors, nowadays the usage of nanomaterials in biosensor has gained a great
importance and explored for point-of-care applications. The unique inherent prop-