First-Principles Study of Gas Molecule Adsorption on C-doped Zigzag Phosphorene Nanoribbons

Abstract

Phosphorene, due to its large surface-to-volume ratio and high chemical activity, shows potential application for gas sensing. In order to explore its sensing performance, we have performed the first-principles calculations based on density functional theory (DFT) to investigate the perfect and C-doped zigzag phosphorene nanoribbons (C-ZPNRs) with a series of small gas molecules (NH3, NO, NO2, H2, O2, CO, and CO2) adsorbed. The calculated results show that NH3, CO2, O2 gas molecules have relatively larger adsorption energies than other gas molecules, indicating that phosphorene is more sensitive to these gas molecules. For C-ZPNRs configuration, the adsorption energy of NO and NO2 increase and that of other gas molecules decrease. Interestingly, the adsorption energy of hydrogen is −0.229 eV, which may be suitable for hydrogen storage. It is hoped that ZPNRs may be a good sensor for (NH3, CO2 and O2) and C-ZPNRs may be useful for H2 storage.

High-Throughput Screening of Atomic Defects in MXenes for CO2 Capture, Activation, and Dissociation

“…Several types of 2D MXene materials with M 2 X, M 3 X 2 , and M 4 X 3 stoichiometry have been synthesized using fluorine and hydrogen from precursor MAX phases and found to exhibit large surface areas in the range of 250–1000 m 2 g –1 . Interestingly, MXenes possess high adsorption energies when compared to other 2D materials, as shown in Figure . − Zhang et al studied O surface-functionalized MXene Ti 2 C (Ti 2 CO 2 ) and found enhanced photocatalytic performance for CO 2 reduction to formic acid. Later, Li et al theoretically observed M 3 C 2 -type (Mo 3 C 2 and Cr 3 C 2 ) MXenes as most promising candidates for CO 2 conversion into hydrocarbon fuels …”

Chemical Functionalization of 2D Black Phosphorus toward Its Applications in Energy Devices and Catalysis: A Review

“…[ 211 ] Other similar studies based on DFT calculations have been also carried out to check the H 2 capture ability of phosphorene. [ 212–216 ]…”

Adsorption and Diffusion of Magnesium on Nitrogen Doped Mo2C Monolayer

“…However, the development of two-dimensional materials is restricted by the high diffusion barriers and the low cycling stability [9,20]. Doping metal elemental, such as Cr [21], Ru [22], Zn [23], Sr [24], and nonmetal elemental, such as C [25], N [26], B [27] are typical strategies to enhance the properties of electrode materials [28]. Moreover, nitrogen doping is an effective way to enhance metal-semiconductor transition and electronic conductivity due to strong electronegativity and similar atomic radius to carbon [29][30][31].…”