Adsorption and Sensing Behaviors of Pd-Doped InN Monolayer upon CO and NO Molecules: A First-Principles Study

Abstract

A transition metal (TM) doped InN monolayer has demonstrated with superior behavior for gas adsorption and sensing. For this paper, we studied the adsorption behavior of a Pd-doped InN (Pd-InN) monolayer upon CO and NO using the first-principles theory. Our results show that the Pd-InN monolayer has a stronger interaction with the CO molecule, compared with the NO molecule, with larger adsorption energy of 2.12 eV, compared to −1.65 eV. On the other hand, the Pd-InN monolayer undergoes more obvious deformation of the electronic behavior in the NO system, making the surface become semimetallic with a 0 eV band gap. Thus, the Pd-InN monolayer could be a promising candidate as a resistance-type sensor for NO detection and as a gas adsorbent for CO removal. We are hopeful that this work can offer the basic physicochemical properties and potential applications of the Pd-InN monolayer, which is beneficial for its further exploration in many fields.

Adsorption of gas molecules on buckled GaAs monolayer: a first-principles study

“…After the adsorption, these structures were relaxed using the same parameters used in the structural relaxation of the pristine monolayer. Then the adsorption energy and the charge transfer of gas adsorbed systems were calculated as follows: 56 E ad = E (gas + GaAs) − E (GaAs) − E (gas) Δ ρ = ρ (gas + GaAs) − ρ (GaAs) − ρ (gas) Here E ad , E (gas), E (gas + GaAs), and E (GaAs) represent adsorption energy, the energy of the isolated adsorbate gas molecule, gas adsorbed GaAs monolayer, and pristine GaAs monolayer, respectively. A negative value of E ad denotes strong exothermic interaction and thermally stable adsorption.…”

First-Principles Investigation of Adsorption Behaviors and Electronic, Optical, and Gas-Sensing Properties of Pure and Pd-Decorated GeS2 Monolayers

“…To further improve the feasibility of the GeS 2 monolayer as gas sensors, we then focused on the effect of Pd decoration. The selected dopant, Pd, has attracted much attention for enhancing the gas-sensing properties of 2D nanomaterials, which is mainly because that (i) the d orbitals of Pd atoms play an important part in the gas interactions with the substrate, that is, the hybridization between the d orbitals of Pd atoms and molecular orbitals would be intensified, which would further strengthen drastically the electron redistribution, and accordingly make the gas response much faster and the recovery time much more moderate, as accomplished in other 2D nanomaterials; − (ii) the monolayer with Pd dopants can be realized by methods such as ion beam modification and electron-beam mediated substitutional doping approach; (iii) the electronic and optical properties of 2D nanomaterials such as BS, charge transfer, and work function can be significantly improved by Pd doping. − …”

Interaction of the III-As monolayer with SARS-CoV-2 biomarkers: implications for biosensor development

“…The aforementioned parameters offer valuable information regarding the stability of the adsorption mechanism and the degree of intermolecular bonding between the VOCs and the monolayer. 41,42 E ad = E(adsorbate + III-As) À E(III-As) À E(adsorbate)…”

“…The aforementioned parameters offer valuable information regarding the stability of the adsorption mechanism and the degree of intermolecular bonding between the VOCs and the monolayer. 41,42 E ad = E (adsorbate + III-As) − E (III-As) − E (adsorbate)Δ ρ = ρ (adsorbate + III-As) − ρ (III-As) − ρ (adsorbate)Here, E ad is the adsorption energy, E (adsorbate) denotes the adsorption energy, the energy of adsorbate molecules when isolated, E (adsorbate + III-As) is the energy of the VOC molecule adsorbed III-As monolayer, and E (III-As) corresponds to the energy of the pristine III-As monolayer. A negative value of E ad indicates strong exothermic interaction as well as thermally stable adsorption.…”