Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study.

This comprehensive study was dedicated to augmenting the sensing capabilities of Ni@GP_PEDOT@H2S through the strategic functionalization with nitrogen, phosphorus, and sulfur heteroatoms. Governed by density functional theory (DFT) computations at the gd3bj-B3LYP/def2svp level of theory, the investigation meticulously assessed the performance efficacy of electronically tailored nanocomposites in detecting H2S gas-a corrosive byproduct generated by sulfate reducing bacteria (SRB), bearing latent threats to infrastructure integrity especially in the oil and gas industry. Impressively, the analysed systems, comprising Ni@GP_PEDOT@H2S, N_Ni@GP_PEDOT@H2S, P_Ni@GP_PEDOT@H2S, and S_Ni@GP_PEDOT@H2S, unveiled both structural and electronic properties of noteworthy distinction, thereby substantiating their heightened reactivity. Results of adsorption studies revealed distinct adsorption energies (- 13.0887, - 10.1771, - 16.8166, and - 14.0955 eV) associated respectively with N_Ni@GP_PEDOT@H2S, P_Ni@GP_PEDOT@H2S, S_Ni@GP_PEDOT@H2S, and Ni@GP_PEDOT systems. These disparities vividly underscored the diverse strengths of the adsorbed H2S on the surfaces, significantly accentuating the robustness of S_Ni@GP_PEDOT@H2S as a premier adsorbent, fuelled by the notably strong sulfur-surface interactions. Fascinatingly, the sensor descriptor findings unveiled multifaceted facets pivotal for H2S detection. Ultimately, molecular dynamic simulations corroborated the cumulative findings, collectively underscoring the pivotal significance of this study in propelling the domain of H2S gas detection and sensor device innovation.

Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n = 1-4).

Despite the fact that n-corannulene oligomers (n = 1-4) have a variety of electronic and optical properties, including the ability to be tuned and the potential to be used as light-harvesting materials, there has not been a computational assessment of their structural, electronic, and optical properties. Herein, a computational evaluation of the concerned materials regarding their potent use in solar cell technology has been conducted via DFT/CAM-B3LYP and M062X/6-311+G level of theory. It was observed that the calculated 1st frequency of the n-Corannulene (n = 1-4) were 144.15, 106.36, 48.96 and 42.21 respectively. Notably, the computed cohesive energy value increased as the number of Corannulene units increases while the electronic characteristics revealed that the chemical activity of the structures increased as the number of oligomers rose. Both calculation techniques demonstrate that the number of n-Corannulene oligomers increases the HOMO energy while decreasing the LUMO energy based on the external electric field (EF) effect. The findings demonstrated that as EF intensity increases, the energy gap (Eg/eV = |EHOMO-ELUMO|) of these molecular systems decreases which can be attributed to a decrease in the electron transfer potential barrier. The 4-Corannulene systems showed the highest wave length of adsorption for the investigated compound at 546.18 nm, with the highest oscillator strength of 0.2708 and the lowest transition energy of 2.2700 eV, arising from S0-S1 (H-L) and the highest major percentage contribution of 93.34 % in comparison to the investigated compounds. We are hopeful that this research will help experimental researchers understand the potential of n-Corannulene, specifically 4-corannulene, as powerful material for a variety of applications ranging from solar cell, photovoltaic properties and many others.