Adsorption and coadsorption of H and Li on Ag(100) surface: DFT studies including dispersion correction

Boungou, C.C.; Bouka-Pivoteau, G.B.; Malonda-Boungou, B.R.; N’dollo, M.; Moussounda, P.S.; Raji, A.T.; Kanga, E.

doi:10.1016/j.cocom.2021.e00582

Cited by 6 publications

(1 citation statement)

References 89 publications

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“…Hydrogen possesses the characteristics of being abundant, high energy content material, eco-friendly and renewable that makes it a candidate alternative to fossil fuels and a potential energy source [10,11]. The interactions and behavior of hydrogen on metal surfaces and clusters are of importance to various applications and technologies such as catalytic processes, metal embrittlement, hydrogen storage and fuel cells [11][12][13][14][15]. In the latter case, for instance, electricity can be generated by harmless electrochemical reactions of hydrogen and oxygen on metal surfaces as catalysts; and the process typically involves the adsorption and diffusion of the constituents.…”

Section: Introductionmentioning

confidence: 99%

A density functional theory study of adsorption and dissociation of H2 molecule on small PdnAgm (n + m ≤ 4) metal clusters

Al-Odail

Mazher²

2022

Struct Chem

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The adsorption and dissociation of hydrogen molecule on small Pd n Ag m (n + m ≤ 4) clusters is studied employing density functional theory (DFT) calculations. The lowest energy structures of the Pd n Ag m clusters are initially presented. Based on the obtained structures, various geometries of H 2 adorption and dissociation with these clusters are examined. The cluster size and composition of the Pd n Ag m clusters are found to control the nature of the adsorption process. The results suggest that molecular adsorption is more favourable on the Pd atom and mixed clusters, while hydrogen dissociation is more favourable on the Pd n (n = 2-4) clusters. The Pd dimer and trimer are found to be the most reactive clusters for hydrogen adsorption, while single Ag atom is the least reactive one. The natural bond orbital (NBO) population analysis indicates that hydrogen atoms tend to draw electrons from the metal clusters in the dissociative form and donate electrons to the metal clusters in the molecular adsorption form. The density of states (DOS) of the Pd n Ag m trimers are also presented and discussed.

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Section: Introductionmentioning

confidence: 99%

A density functional theory study of adsorption and dissociation of H2 molecule on small PdnAgm (n + m ≤ 4) metal clusters

Al-Odail

Mazher²

2022

Struct Chem

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A Sensitive, Fast, Selective, and Reusable Enzyme-Free Simultaneous Determination of Glucose and Environmental Monitoring of Phosphorus Sensor Based on Ag@Li Dual Shell Hallow Nanospheres

Balasurya

Okla²,

Al-Ghamdi³

et al. 2022

J Clust Sci

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Novel Self-assembly Pd(II)-Schiff Base Complex Modified Glassy Carbon Electrode for Electrochemical Detection of Paracetamol

et al. 2022

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A self-assembly Pd-Schiff base complex was synthesized and used as an electrochemical sensor in phosphate buffer solution, where it enhanced the electrocatalytic activity toward the paracetamol detection. The Schiff base {(HL) = (4-(((Z)-3-(hydroxyimino) butan-2-ylidene) amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one)} was selected to prepare Pd-based complexes due to its high antimicrobial activity. A linear calibration curve was constructed using GC/Pd-SB in paracetamol concentration range of 1–50 μM and its detection limit was calculated as 0.067 μM. The modified electrode, GC/Pd-SB, could successfully determine the paracetamol concentration in human blood serum and commercial drug tablets with high sensitivity. The prepared metal complex was characterized using techniques, namely, X-ray diffraction (XRD) and scanning electron microscope (SEM). In addition, electrochemical studies were performed using different electrochemical techniques like cyclic voltammetry (CV), linear sweep voltammetry (LSV), chronoamperometry (CA), and electrochemical impedance spectroscopy (EIS). DFT calculations were used to estimate the equilibrium geometry, molecular orbital, ground-state properties, and interaction energy between paracetamol and palladium. Graphical Abstract

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Adsorption and coadsorption of H and Li on Ag(100) surface: DFT studies including dispersion correction

Cited by 6 publications

References 89 publications

A density functional theory study of adsorption and dissociation of H2 molecule on small PdnAgm (n + m ≤ 4) metal clusters

A density functional theory study of adsorption and dissociation of H2 molecule on small PdnAgm (n + m ≤ 4) metal clusters

A Sensitive, Fast, Selective, and Reusable Enzyme-Free Simultaneous Determination of Glucose and Environmental Monitoring of Phosphorus Sensor Based on Ag@Li Dual Shell Hallow Nanospheres

Novel Self-assembly Pd(II)-Schiff Base Complex Modified Glassy Carbon Electrode for Electrochemical Detection of Paracetamol

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