Phosphorene: A Promising Candidate for Highly Sensitive and Selective SF₆ Decomposition Gas Sensors

Rh-doped MoSe2 as a toxic gas scavenger: a first-principles study

“…It would be worth noting that such a value of atom-toatom distance is even shorter than the sum of the corresponding covalent radii (2.00Å for Rh-C 49 ) indicating some chemisorption in this system. 50 In fact, the large enough E ad of À2.00 eV here could not only conrm the strong adsorption performance of Rh-MoSe 2 towards the CO molecule, but also indicate its chemical nature with strong spontaneity for this interaction. In the meanwhile, three Rh-Se bonds, aer CO adsorption, are elongated to 2.432, 2.448 and 2.399Å, respectively, and the C-O bond of the CO molecule is prolonged to 1.164Å from 1.142Å in an isolated molecule.…”

“…In other words, it would be difficult for these three gas molecules to desorb from the Rh-MoSe 2 monolayer once they are adsorbed onto the surface, except for the SO 2 molecule which may be desorbed through annealing at high temperature or irradiation with ultraviolet light. 50,54 To conrm this assumption, the recovery time (s) analysis based on transition state theory and van't-Hoff-Arrhenius expression 55 was implemented, and expressed as:…”

Adsorption of SO2, H2S, NH3, PH3, and AsH3Gas Molecules on Pristine Armchair Phosphorene Nanoribbon: A First‐Principles Study

“…To estimate the stability of the adsorption of gas molecules on APNR, the E ads is calculated as [25]…”

“…The obtained data reveal that transport and electronic features of phosphorene have perceptible changes, which made phosphorene one of the favorable candidates as one of the superb gas sensors. [19][20][21][22][23][24][25][26] Furthermore, theoretical studies on the interaction of new allotrope of phosphorus, blue phosphorus, with different molecules have been performed. [27][28][29] Although these obtained results demonstrate the sensing capability of phosphorene is outstanding, due to the increasing demand for sensitive, selective, and cost-effective gas sensors, researchers are seeking for new sensing nanostructures.…”

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

“…Meanwhile, some studies have also confirmed that nonmetallic and metallic atoms doping is an effective method for enhancing the sensitivity of graphene to gas molecules [22,[24][25][26]. Compared with graphene and blue phosphorene, phosphorene can be an excellent gas sensor due to its sensitivity and selectivity to gas molecules [27][28][29][30][31][32][33], the sensitivity of phosphorene to gas molecules could be further enhanced by substitution doping and vacancy. For example, S-doped phosphorene is more sensitive to organic gases such as methane [34][35][36][37][38][39].…”