Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H(2)S gas applications: intuition from computational study

This comprehensive study was dedicated to augmenting the sensing capabilities of Ni@GP_PEDOT@H(2)S 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 H(2)S 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@H(2)S, N_Ni@GP_PEDOT@H(2)S, P_Ni@GP_PEDOT@H(2)S, and S_Ni@GP_PEDOT@H(2)S, 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@H(2)S, P_Ni@GP_PEDOT@H(2)S, S_Ni@GP_PEDOT@H(2)S, and Ni@GP_PEDOT systems. These disparities vividly underscored the diverse strengths of the adsorbed H(2)S on the surfaces, significantly accentuating the robustness of S_Ni@GP_PEDOT@H(2)S as a premier adsorbent, fuelled by the notably strong sulfur-surface interactions. Fascinatingly, the sensor descriptor findings unveiled multifaceted facets pivotal for H(2)S detection. Ultimately, molecular dynamic simulations corroborated the cumulative findings, collectively underscoring the pivotal significance of this study in propelling the domain of H(2)S gas detection and sensor device innovation.