Investigation of the site-specific binding interactions and sensitivity of ochratoxin with aluminum nitride (Al12N12) nanoclusters. An intuition from Quantum Chemical Calculations

Agwamba, Ernest C.; Louis, Hitler; Benjamin, Innocent; Ekereke, Ernest E.; Mathias, Gideon E.; Ahuekwe, Eze Frank; Adeyinka, Adedapo S.

doi:10.1016/j.chphi.2023.100221

Cited by 8 publications

(2 citation statements)

References 57 publications

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“…The N_Ni@GP_PEDOT@H2S is also less compactible (with an energy of 0.8618 and an adsorption wavelength of 1438.65 nm) even though it is slightly compactible compared P_Ni@GP_PEDOT@H2S. This analysis concludes that the compatibility and adsorption potential of the studied systems are in the decreasing order of Ni@GP_PEDOT@H 2 S > S_Ni@GP_PEDOT@H 2 S > N_Ni@GP_PEDOT@H 2 S > P_Ni@GP_PEDOT@H 2 S. Compared to previous studies, the simulated interaction outshines several previous studies including Agwamba et al, 73 , Ali et al 74 , etc. that reported first excitation energy higher than 2 eV and wavelength less than 600 nm.…”

Section: Resultsmentioning

confidence: 72%

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: 72%

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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“…Cl DDVP@C60 Cl DDVP@Ga@C60 Cl DDVP@In@C60 O DDVP@C60 O DDVP@Ga@C60 O DDVP@In@C60 4, it is seen that there is high delocalization of electrons [56][57][58] . However, literature assessments have shown that the strength of an interaction can be estimated using the density of all electrons such that a higher ρ(r) value from ρ > 0.1 a.u tells a strong existence of strong covalent interaction while a lesser value of ρ(r) shows a weak non-covalent interaction 66 , for all the interactions Cl_DDVP@ C 60, Cl_DDVP@Ga@C 60, Cl_DDVP@In@C 60, and O_DDVP@C 60, O_DDVP@Ga@C 60, O_DDVP@In@C 60 , there exist a weak non-covalent interaction within the complexes. Therefore, when ∇ 2ρ (r) > 0 and H(r) > 0) it implies that the interaction is non-covalent while ∇ 2ρ (r) > 0 and H(r) < 0 it shows a partial covalent interaction.…”

Section: Topological Analysismentioning

confidence: 99%

Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant

Akpe

Okon

Louis

et al. 2023

Sci Rep

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Owing to the fact that the use of 2,2-dichlorovinyldimethylphosphate (DDVP) as an agrochemical has become a matter of concern due to its persistence and potential harm to the environment and human health. Detecting and addressing DDVP contamination is crucial to protect human health and mitigate ecological impacts. Hence, this study focuses on harnessing the properties of fullerene (C60) carbon materials, known for their biological activities and high importance, to develop an efficient sensor for DDVP. Additionally, the sensor's performance is enhanced by doping it with gallium (Ga) and indium (In) metals to investigate the sensing and trapping capabilities of DDVP molecules. The detection of DDVP is carefully examined using first-principles density functional theory (DFT) at the Def2svp/B3LYP-GD3(BJ) level of theory, specifically analyzing the adsorption of DDVP at the chlorine (Cl) and oxygen (O) sites. The adsorption energies at the Cl site were determined as − 57.894 kJ/mol, − 78.107 kJ/mol, and − 99.901 kJ/mol for Cl_DDVP@C60, Cl_DDVP@Ga@C60, and Cl_DDVP@In@C60 interactions, respectively. At the O site, the adsorption energies were found to be − 54.400 kJ/mol, − 114.060 kJ/mol, and − 114.056 kJ/mol for O_DDVP@C60, O_DDVP@Ga@C60, and O_DDVP@In@C60, respectively. The adsorption energy analysis highlights the chemisorption strength between the surfaces and the DDVP molecule at the Cl and O sites of adsorption, indicating that the O adsorption site exhibits higher adsorption energy, which is more favorable according to the thermodynamics analysis. Thermodynamic parameters (∆H and ∆G) obtained from this adsorption site suggest considerable stability and indicate a spontaneous reaction in the order O_DDVP@Ga@C60 > O_DDVP@In@C60 > O_DDVP@C60. These findings demonstrate that the metal-decorated surfaces adsorbed on the oxygen (O) site of the biomolecule offer high sensitivity for detecting the organophosphate molecule DDVP.

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H2O2 decomposition on X12Y12 (X = B, Al, Ga and Y = N, P) nanocage catalysts: a density functional theory study

Lian,

Zeng,

Tang

et al. 2024

Reac Kinet Mech Cat

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Investigation of the site-specific binding interactions and sensitivity of ochratoxin with aluminum nitride (Al12N12) nanoclusters. An intuition from Quantum Chemical Calculations

Cited by 8 publications

References 57 publications

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

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

Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant

H2O2 decomposition on X12Y12 (X = B, Al, Ga and Y = N, P) nanocage catalysts: a density functional theory study

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