Adsorption of Industrial Gases (CH₄, CO₂, and CO) on Olympicene: A DFT and CCSD(T) Investigation

Abstract

Olympicene C 19 H 12 , an organic semiconductor, is investigated as an adsorption material for toxic industrial gas molecules such as CH 4 , CO 2 , and CO. A deep insight of complexation of CH 4 , CO 2 , and CO with olympicene (analyte@OLY) was obtained by interaction energy, symmetry-adopted perturbation theory (SAPT2+), quantum theory of atoms in molecules (QTAIM), density of states (DOS), noncovalent interaction (NCI), and frontier molecular orbital and natural bond orbital analysis. Domain-based local pair natural orbital coupled cluster theory single-point energy calculations were performed using the cc-pVTZ basis set in combination with corresponding auxiliary cc-pVTZ/JK and cc-pVTZ/C basis sets. For all property calculations of doped olympicene complexes, the ωB97M-V functional was employed. The stability trend for interaction energies is CO 2 @OLY > CH 4 @OLY > CO@OLY. QTAIM and NCI analysis confirmed the presence of NCIs, where the dispersion factor (in CH 4 @OLY) has the highest contribution, as revealed from SAPT2+. The chemical sensitivity of the system was evidenced by the origination of new energy states in DOS spectra. The recovery time for the analyte@OLY complex was calculated at 300 K, and an excellent recovery response was observed. All results evidently indicated weak interactions of the olympicene surface with CH 4 , CO 2 , and CO.

Machine learning and DFT investigation of CO, CO2 and CH4 adsorption on pristine and defective two-dimensional magnesene

“…From the recovery time analysis, it is clear that 2D-Mg is suitable for the detection of CH 4 compared to CO and CO 2 , and the computed room temperature recovery time of the CH 4 molecule is much lower than that observed for many reported nanomaterials such as the SnO2-GeSe monolayer (3.73 × 10 −10 s) 74 and olympicene (3.73 × 10 −10 s). 75…”

“…From the recovery time analysis, it is clear that 2D-Mg is suitable for the detection of CH 4 compared to CO and CO 2 , and the computed room temperature recovery time of the CH 4 molecule is much lower than that observed for many reported nanomaterials such as the SnO2-GeSe monolayer (3.73 Â 10 À10 s) 74 and olympicene (3.73 Â 10 À10 s). 75 From the above analysis, it is evident that the charge transfer between the host surface and guest molecules is mainly associated with the adsorption energy, the difference in electronegativity, and bonding features. From past works, it is clear that an adsorption energy of r1 eV is considered the most feasible state because high adsorption energy will lead to a large desorption time, which will eventually decrease the performance of the sensor.…”

Interpretable Machine Learning Model for Predicting Interaction Energies between Dimethyl Sulfide and Potential Absorbing Solvents

“…The diagrams of the RDG-ρ­( r ) scatter, RDG-sign­(λ 2 )­ρ scatter, and RDG equipotential surface are presented to illustrate the possible types, strengths, and locations of weak interactions in different binary molecular systems. The judgment criteria for the RDG theory have been discussed in previous publications. − The spikes appearing in the RDG-ρ­( r ) and RDG-sign­(λ 2 )­ρ scatter diagrams are displayed in Figure a,b, respectively. The scatter diagrams can be divided into three regions: the first region with sign­(λ 2 )­ρ ranging from −0.05 to −0.01, representing the hydrogen-bond interaction, the second region having sign­(λ 2 )­ρ ranging from −0.01 to 0.01 indicating the van der Waals interaction, and the third region of sign­(λ 2 )­ρ ranging from 0.01 to 0.05 denoting the steric hindrance interaction.…”

A graphene-like BeS monolayer as a promising gas sensor material with strain and electric field induced tunable response: a first-principles study

“…The long desorption time can be shortened by applying electric eld and strain as these methods have been proven to effective in reducing the adsorption energy in some cases. 27,39 3.6 Conductivity…”

“…[3][4][5][6] Extensive research has been performed to theoretically predict and synthesize monolayer forms of bulk 3D materials. [7][8][9] 2D materials have been used in various applications such as topological insulators, [10][11][12][13][14] spintronic devices, 15,16 memory devices, 17 gas sensor devices 9,11,[18][19][20][21][22][23][24][25][26][27][28][29][30][31] etc. 2D materials demonstrate several exotic properties, such as quantum connement, 32 novel topological phases, 33 and electron super collimation.…”