Nitrogen-based gas molecule adsorption of monolayer phosphorene under metal functionalization

Abstract

Using the first-principles calculation based on density functional theory (DFT), the adsorption properties of nitrogen-based gases molecules (NH 3 , NO, NO 2 ) on various metal (Li, Na, K, Rb, Cs, Ca, Sr, Ba, Ni, La, Tl) decorated phosphorene systems have been studied systematically. The results show that all metal decorations can improve the adsorption strength of phosphorene to nitrogen-based gases molecules except for Tl decoration. Especially, the adsorption energy of NH 3 molecule on Ni decorated phosphorene is 1.305 eV, and the adsorption energies of NO and NO 2 on La decorated phosphorene can be up to 2.475 and 3.734 eV, respectively. In addition, after NO and NO 2 adsorptions, the electronic and magnetic properties of some metal decorated phosphorenes change, indicating that the metal decorated phosphorenes have great potential in NO and NO 2 detection.

Titanium-benzene complex as a molecular oxide adsorbent: a first principles approach

“…Nugraha et al found that NO 2 and SO 2 molecules get adsorbed with high adsorption energy on ZnO(0002) surface [52]. Lei et al have reported that NO and NO 2 molecules get adsorbed with 2.47 and 3.73 eV adsorption energy, respectively, on La decorated phosphorene [53]. de Amorim et al have shown that CO, NO, and SO molecules get adsorbed on Ni 6 nanocluster with 2.18, 3.00, and 3.13 eV adsorption energy, respectively [54].…”

Effective Removal of Water-Soluble Methylated Arsenic Contaminants with Phosphorene Oxide Nanoflakes: A DFT Study

“…At the same time, phosphorene shows an adsorption capacity of 4.8 mg g −1 for inorganic iAs III in contrast to graphene, which reaches 1.3 mg g −1 at pH=7 [31]. The adsorption strength on phosphorene is often stronger than graphene because the chemically active phosphorous atom makes it have stronger affinity interaction with the atoms or molecules [32]. Additionally, density functional theory (DFT) calculations show that phosphorene doping with transition metals (e.g., Fe, Ni, and Cu, Scheme 1e) enhances the adsorption capacity by a strong inner-sphere surface complexation of chemical nature reaching adsorption energies of up to ~2.0 eV [33,34].…”

Identification of potential metal oxides for NO2 capture: A density functional theory study

“…Similarly, Lei et al. explored the NO 2 adsorption on metal‐doped phosphorene using first‐principles calculations and revealed that the strength of NO 2 adsorption on La‐doped phosphorene was greater than that on Li‐, Na‐, and K‐doped phosphorene 25 . Hydroxides 26 and metal oxides 27 have also been utilized for NO 2 adsorption studies.…”

“…24 Similarly, Lei et al explored the NO 2 adsorption on metal-doped phosphorene using first-principles calculations and revealed that the strength of NO 2 adsorption on La-doped phosphorene was greater than that on Li-, Na-, and K-doped phosphorene. 25 Hydroxides 26 and metal oxides 27 have also been utilized for NO 2 adsorption studies. For example, Shang et al reported that layered double hydroxides that include transition metals showed outstanding adsorption capacity for NO 2 .…”