Highly Sensitive and Selective Gas Sensor Using Heteroatom Doping Graphdiyne: A DFT Study

Abstract

The emergence of a two‐dimensional (2D) functionalized‐graphene structure, graphdiyne (GDY), promoting non‐metallic single atoms level to tailor its gas sensing performance. Herein, pristine, non‐metallic atom (N, B) doped 2D GDY is investigated for toxic and greenhouse gases sensing (CO, CO2, CH4, HCHO, H2S, SO2, SO3, NO2, NO, and NH3). The B‐doped GDY (B‐GDY) compared with pure or N doped GDY displays gas sensitivity, especially excellent sensitivity and selectivity toward NO, NO2, and NH3. Additionally, a humid environment has demonstrated no effect on the weakening selectivity of B‐GDY for the studied gases. Meanwhile, the effect of external electric field (E‐field) on sensing was calculated, indicating that the bandgap of NO‐adsorbed system reached the lowest 0.188 eV at −0.5 V Å−1 and the highest 0.363 eV at −0.1 V Å−1. This work paves the way on designing efficient and effective gas sensor toward toxic nitrogen‐based gases on GDY.

Edge‐Enriched Mo2TiC2Tx/MoS2 Heterostructure with Coupling Interface for Selective NO2 Monitoring

“…The distinct orbital hybridization between NO 2 /NO gases and the composite is localized around fermi level, which suggests a high adsorption sensitivity between NO x gas and the Mo 2 TiC 2 T x /MoS 2 composite. [34] Based on the above analyses of adsorption behaviors and electronic properties, indicating that the composite shows high selectivity for NO 2 gas, which is consistent with the experimental results in Figure 5a. The calculation results of adsorption energy and DOS show a great potential of the composite for NO 2 response, but it is worth noting that the experimental test results of other gases do not perfectly match the theoretical calculations, which may be attributed to the following aspects.…”

Fabrication of Robust and Porous Lead Chloride-Based Metal–Organic Frameworks toward a Selective and Sensitive Smart NH3 Sensor

“…The negative value of E ad implies that the interaction is energetically favorable and can be considered as an exothermic process. The coordinative adsorption mode is also confirmed to be thermodynamically stable. , …”

“…The coordinative adsorption mode is also confirmed to be thermodynamically stable. 44,45 Besides DFT calculations, we also performed experimental studies to evidence the coordination between Pb 2+ and NH 3 guests. Pb 4f X-ray photoelectron spectroscopy (XPS) of pristine TMOF-6(Cl) showed two prominent bands at 143.8 eV (4f 5/2 ) and 138.9 eV Pb 2+ (4f 7/2 ), which were assigned to the presence of characteristic Pb 2+ centers.…”

Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems

“…However, there are cases where boron-doped GDY shows a better performance than nitrogen-doped GDY, as demonstrated by spin-polarized DFT studies. For instance, B-GDY shows excellent sensitivity and selectivity toward NO, NO 2 , and ammonia (NH 3 ) [101]. Recently, a DFT study combining boron and nitrogen doping-a BN co-doping labeled as BN@GDY-of defective graphdiyne showed that it could increase the catalytic efficiency compared with boron doping alone.…”