TY - JOUR
T1 - Scavenging properties of yttrium nitride monolayer towards toxic sulfur gases
AU - Ngoipala, Apinya
AU - Kaewmaraya, Thanayut
AU - Hussain, Tanveer
AU - Karton, Amir
N1 - Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2021/1/30
Y1 - 2021/1/30
N2 - We employ first-principles calculations based on density functional theory (DFT) to investigate the adsorption characteristics of a novel 2D material, hexagonal yttrium nitride (h-YN) monolayer, towards sulfur-containing gases (SCG) such as H2S and SO2. Dispersion corrected DFT calculations were carried out to explore the adsorption mechanism, structural and electronic properties of pristine and SCG-adsorbed h-YN (with and without the presence of O2). Our calculations reveal that both H2S and SO2 are strongly adsorbed on pristine h-YN with adsorption energies of –3.24 and –4.21 eV, respectively. However, the presence of molecular oxygen plays an important role in reducing the adsorption energies to –2.46 and –1.75 eV for H2S and SO2, respectively. Strong chemisorption, even in the presence of O2, makes h-YN suitable for non-reversible capturing of H2S and SO2. In case of SO2, molecular adsorption coupled with significant variations in the electronic properties and charge transfer indicates the suitability of h-YN for SO2 capture and a disposable sensing material.
AB - We employ first-principles calculations based on density functional theory (DFT) to investigate the adsorption characteristics of a novel 2D material, hexagonal yttrium nitride (h-YN) monolayer, towards sulfur-containing gases (SCG) such as H2S and SO2. Dispersion corrected DFT calculations were carried out to explore the adsorption mechanism, structural and electronic properties of pristine and SCG-adsorbed h-YN (with and without the presence of O2). Our calculations reveal that both H2S and SO2 are strongly adsorbed on pristine h-YN with adsorption energies of –3.24 and –4.21 eV, respectively. However, the presence of molecular oxygen plays an important role in reducing the adsorption energies to –2.46 and –1.75 eV for H2S and SO2, respectively. Strong chemisorption, even in the presence of O2, makes h-YN suitable for non-reversible capturing of H2S and SO2. In case of SO2, molecular adsorption coupled with significant variations in the electronic properties and charge transfer indicates the suitability of h-YN for SO2 capture and a disposable sensing material.
KW - 2D monolayer
KW - Charge transfer
KW - Electronic structure properties
KW - Gas adsorption
UR - http://www.scopus.com/inward/record.url?scp=85091059122&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2020.147711
DO - 10.1016/j.apsusc.2020.147711
M3 - Article
AN - SCOPUS:85091059122
SN - 0169-4332
VL - 537
JO - Applied Surface Science
JF - Applied Surface Science
M1 - 147711
ER -