Metal-Decorated InN Monolayer Senses N₂ against CO₂

Abstract

Poor selectivity is a common problem faced by gas sensors. In particular, the contribution of each gas cannot be reasonably distributed when a binary mixture gas is co-adsorbed. In this paper, taking CO2 and N2 as an example, density functional theory is used to reveal the mechanism of selective adsorption of a transition metal (Fe, Co, Ni, and Cu)-decorated InN monolayer. The results show that Ni decoration can improve the conductivity of the InN monolayer while at the same time demonstrating an unexpected affinity for binding N2 instead of CO2. Compared with the pristine InN monolayer, the adsorption energies of N2 and CO2 on the Ni-decorated InN are dramatically increased from −0.1 to −1.93 eV and from −0.2 to −0.66 eV, respectively. Interestingly, for the first time, the density of states demonstrates that the Ni-decorated InN monolayer achieves a single electrical response to N2, eliminating the interference of CO2. Furthermore, the d-band center theory explains the advantage of Ni decorated in gas adsorption over Fe, Co, and Cu atoms. We also highlight the necessity of thermodynamic calculations in evaluating practical applications. Our theoretical results provide new insights and opportunities for exploring N2-sensitive materials with high selectivity.

Rational design of MXene-based single atom catalysts for Na–Se batteries from sabatier principle

“…The DFT-D3 dispersion correction was utilized to describe van der Waals interactions. 33 The adsorption energies (E ads ) of Se 8 /Na 2 Se n on M 2 CO 2 /Zn-M 2 CO 2 cathode hosts surface was evaluated using the following equation 34,35 E ads = E hosts-Se 36 The stability of Zn-M 2 CO 2 was evaluated by ab initio molecular dynamics (AIMD) simulations. As for the discharging process, the details of the reaction pathway and the calculation details of Gibbs free energies (DG) for SeRR on the Zn-M 2 CO 2 hosts are described in the supporting information.…”

“…The adsorption energies ( E ads ) of Se 8 /Na 2 Se n on M 2 CO 2 /Zn–M 2 CO 2 cathode hosts surface was evaluated using the following equation 34,35 E ads = E hosts-Se 8 /Na 2 Se n − E hosts − E Se 8 /Na 2 Se n where E hosts-Se 8 /Na 2 Se n , E hosts , and E Se 8 /Na 2 Se n are the energy of M 2 CO 2 /Zn–M 2 CO 2 with Se 8 /Na 2 Se n , M 2 CO 2 /Zn–M 2 CO 2 , and an isolated Se 8 /Na 2 Se n molecule in a 30 × 30 × 30 Å 3 vacuum, respectively. The diffusion and decomposition barriers were calculated with the climbing image nudged elastic band (CI-NEB) method.…”

Polyimide/crown ether composite film with low dielectric constant and low dielectric loss for high signal transmission

“…The increased -CF 3 pendant group of PI-3 lms exhibit a minor reduction of the dielectric loss because the two bulky polar -CF 3 groups of 6FDA recede the Felement inuence. [50][51][52]…”

First-principles study of indium nitride monolayers doped with alkaline earth metals

“…It is important to mention the aggregation phenomenon of impurities in highly doped systems. 58,59 However, with the conrmed thermal stability and deeply negative cohesive energy of between −3.16 and −3.11 eV per atom, it is believed that the scattered impurity distribution in InN monolayers has good stability. This feature also originates from the large difference in electronegativity between alkaline earth metals and their neighbor N atoms, which favors the formation of stable ionic chemical bonds through the charge transfer process.…”