<div>
<div>
<div>
<p>The ability to detect persistent nitroaromatic contaminants, e.g. DNT and TNT, with high sensitivity
and selectivity is central to environmental science and medicinal diagnostics. Graphene-based
materials rise to this challenge, offering supreme performance, biocompatibility, and low toxicity at
a reasonable cost. In the first step of the electrochemical sensing process, these substrates establish
non-covalent interactions with the analytes, which we show to be indicative of their respective
detection limits. Employing a combination of semiempirical tight binding quantum chemistry, meta-
dynamics, density functional theory, and symmetry-adapted perturbation theory in conjunction with
curated data from experimental literature, we investigate the physisorption of DNT and TNT on a
series of functionalised graphene derivatives. In agreement with experimental observations, systems
with greater planarity and positively charged substrates afford stronger non-covalent interactions than
their highly oxidised distorted counterparts. Despite the highly polar nature of the investigated
species, their non-covalent interactions are largely driven by dispersion forces. To harness these
design principles, we considered a series of boron and nitrogen (co)doped two-dimensional materials.
One of these systems featuring a chain of B–N–C units was found to adsorb nitroaromatic molecules
stronger than the pristine graphene itself. These findings form the basis for the design principles of
sensing materials and illustrate the utility of relatively low cost in silico procedures for testing the
viability of designed graphene-based sensors for a plethora of analytes.
</p>
</div>
</div>
</div>
Reorganization of Self-Assembled DNA-Based Polymers Using Orthogonally Addressable Building Blocks
