Adsorption of NO₂, NO, NH₃, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

Abstract

To investigate the application of modified hexagonal boron nitride (h-BN) in the detection and monitoring of harmful gases (NO 2 , NO, NH 3 , and CO), first-principles calculations are applied to study the geometric structure and electronic behavior of the adsorption system. In this paper, the four adsorption sites, namely, B, N, bridge, and hollow sites, are considered to explore the stable adsorption structure of metals (M = Rh, Pd, Ag, Ir, Pt, and Au) on the BN surface. The calculation results demonstrate that the geometric structures of metal at the N-site are relatively stable. Subsequently, the different adsorption structures of NO 2 , NO, NH 3 , and CO on M-BN are researched. The electron transfer, charge difference density, and work function of the stable adsorption structure are calculated. The results show that NO 2 , NO, and CO have the strongest adsorption capacity in the Ir-BN system, with adsorption energies of −2.705, −5.064, and −3.757 eV, respectively. The Pt-BN system has an excellent adsorption performance (−2.251 eV) for NH 3 . Compared with the M-BN system, the work function of the adsorption system increases after adsorbing NO 2 , while it decreases after adsorbing NH 3 . This work shows that h-BN with metal modification is a potential material for online monitoring of harmful gases.

Hydrothermal Synthesis of SnO2 with Different Morphologies as Sensing Materials for HCHO Detection

“…The band gaps of SnO 2 nanorods, nanoparticles, and nanopillars are 3.398, 3.385, and 3.409 eV, respectively. As shown in Figure d, the band gap energy of S2 (3.385 eV) is the smallest among them, which means that it is more conducive to a faster carrier transfer of S2 nanoparticles between its valence and conduction bands. , As a result, the sensitivity of the material changes more significantly. To further explore the chemical compositions of the three SnO 2 nanostructures, they were investigated by XPS.…”

Constructing Single-Atom Active Sites Embedded in Hexagonal Boron Nitride for Adsorption and Sensing of Lithium Battery Thermal Runaway Gases

“…Moreover, a previous study has shown that FeN 2 C 2 has a stronger adsorption capacity than FeN 4 in the application process of lithium-ion batteries . The structures similar to FeN 2 C 2 have been confirmed through theoretical calculations and experiments to enhance the stability of single atoms and improve material properties. − Equally, hexagonal boron nitride ( h -BN), which has a similar structure to graphene, has been commonly employed in energy storage, − catalysis, − and gas sensing, , due to its large specific surface area and good physical and chemical properties . It is expected to become a new carrier for supporting single metal single atoms.…”

“…The recovery time (τ) based on Arrhenius’s theory was calculated by eq , where A , K , and T represent attempt frequency (10 12 s –1 ), Boltzmann constant (1.38 × 10 –23 J/K), and temperature, respectively. τ = A − 1 e * − E ads / 2 KT …”

“…It is expected to become a new carrier for supporting single metal single atoms. In addition, many studies have reported that BN can be appropriately modified to adsorb gases such as H 2 , CO, NO 2 , NH 3 , CH 4 , etc. ,, …”

Atomic insights into the interaction of N2, CO2, NH3, NO, and NO2 gas molecules with Zn2(V, Nb, Ta)N3 ternary nitride monolayers

“…Another theoretical work has shown that the work function of metal-doped hexagonal boron nitride can be tuned by adsorption of NO 2 and NH 3 molecules, making metal-doped hexagonal boron nitride a promising material for monitoring these gases. 41 Ti-, Hf-, and Zr-based nitride MXenes have been found to be effective substrates for capturing CO 2 molecules, while Cr-, Mo-, and W-based nitride MXenes can be applied in a CO 2 -based charging system due to unfavorable molecular dissociation of CO 2 on them. 42 A room-temperature ammonia gas sensor has been developed based on a thin film of CsPbBr 3 ternary bromide.…”