Molecular simulation of Cu, Ag, and Au-decorated Molybdenum doped graphene nanoflakes as biosensor for carmustine, an anticancer drug

Chima, Chioma M.; Louis, Hitler; Charlie, Destiny E.; Imojara, Ann; Benjamin, Innocent; Uzowuru, Emmanuel E.; Adeyinka, Adedapo S.

doi:10.1016/j.mssp.2023.107669

Cited by 5 publications

(1 citation statement)

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“…The enthalpy change for a specific reaction or interaction can be calculated by taking the difference between the enthalpies of the products and reactants, i.e., the subtraction of the zero-point energy (ZPE) from the system’s total energy. In the context of density functional theory (DFT) calculations, free energy calculations refer to the computation of the Helmholtz free energy (A) or the Gibbs free energy (G) of a molecular or material system 77 . The Helmholtz free energy (A) is defined as the energy available to do work at constant temperature (T) and volume (V), and it is commonly used in calculations involving systems at a fixed temperature.…”

Section: Resultsmentioning

confidence: 99%

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

Benjamin,

Louis,

Ogungbemiro

et al. 2023

Sci Rep

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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.

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Section: Resultsmentioning

confidence: 99%