Catalytic oxidation of NO by Au2− dimers: a DFT study

Deka, Ramesh C.; Bhattacharjee, D.; Chakrabartty, Arup Kumar; Mishra, Bhupesh Kumar

doi:10.1039/c3ra42240b

Cited by 18 publications

(19 citation statements)

References 42 publications

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“…[23] NO adsorption on neutral and charged cluster of silver has also been reported using density functional calculation. [24] Very recently, Deka et al [25] performed a DFT study to explore the different pathways for the oxidation of NO by Au 2 2 dimer. The novelity of the work with reference to the previous works lies in the fact that for the first time, we have performed a systematic investigation of NO adsorption on small gas phase neutral and charged Pd n clusters (n 5 1-5) using DFT calculation.…”

Section: Introductionmentioning

confidence: 99%

Theoretical insight of nitric oxide adsorption on neutral and charged Pd_n (n = 1–5) clusters

Begum

Gogoi

Mishra

et al. 2015

Int J of Quantum Chemistry

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Density functional theory (DFT) calculations within the framework of generalized gradient approximation have been used to systematically investigate the adsorption of nitric oxide (NO) molecule on neutral, cationic, and anionic Pd n (n 5 1-5) clusters. NO coordinate to one Pd atom of the cluster by the end-on mode, where the tilted end-on structure is more favorable due to the additional electron in the p* orbital. On the contrary, in the neutral and cationic Pd 2 system, NO coordinates to the bridge site of cluster preferably by the side-on mode. Charge transfer between Pd clusters and NO molecule and the corresponding weakening of NAO bond is an essential factor for the adsorption. The NAO stretching frequency follow the order of cationic > neutral > anionic. Binding energy of NO on anionic clusters is found to be greater than those of neutral and cationic clusters.

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Section: Introductionmentioning

confidence: 99%

Theoretical insight of nitric oxide adsorption on neutral and charged Pd_n (n = 1–5) clusters

Begum

Gogoi

Mishra

et al. 2015

Int J of Quantum Chemistry

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“…Adiabatic ionization potential (AIP), vertical ionization potential (VIP), adiabatic electron affinity (AEA), and vertical electron affinity (VEA) are important characteristics of the electronic properties for clusters. On the basis of optimizing the structure, AIP, VIP, AEA, and VEA are calculated and listed in the Table 7 with the following formulas (Deka et al, 2014):…”

Section: Resultsmentioning

confidence: 99%

Systematic Theoretical Study on Structural, Stability, Electronic, and Spectral Properties of Si2MgnQ (Q = 0, ±1; n = 1–11) Clusters of Silicon-Magnesium Sensor Material

2019

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By using CALYPSO searching method and Density Functional Theory (DFT) method at the B3LYP/6-311G (d) level of cluster method, a systematic study of the structures, stabilities, electronic and spectral properties of Si2MgnQ (n = 1–11; Q = 0, ±1) clusters of silicon-magnesium sensor material, is performed. According to the calculations, it was found that when n > 4, most stable isomers in Si2MgnQ (n = 1–11; Q = 0, ±1) clusters of silicon-magnesium sensor material are three-dimensional structures. Interestingly, although large size Si2MgnQ clusters show cage-like structures, silicon atoms are not in the center of the cage, but tend to the edge. The Si2Mg1,5,6,8-1 and Si2Mg13,4,7,9,10+1 clusters obviously differ to their corresponding neutral structures, which are in good agreement with the calculated values of VIP, AIP, VEA, and AEA. |VIP-VEA| values reveal that the hardness of Si2Mgn clusters decreases with the increase of magnesium atoms. The relative stabilities of neutral and charged Si2MgnQ (n = 1–11; Q = 0, ±1) clusters of silicon-magnesium sensor material is analyzed by calculating the average binding energy, fragmentation energy, second-order energy difference and HOMO-LUMO gaps. The results reveal that the Si2Mg30, Si2Mg3-1, and Si2Mg3+1clusters have stronger stabilities than others. NCP and NEC analysis results show that the charges in Si2MgnQ (n = 1–11; Q = 0, ±1) clusters of silicon-magnesium sensor material transfer from Mg atoms to Si atoms except for Si2Mg1+1, and strong sp hybridizations are presented in Si atoms of Si2MgnQ clusters. Finally, the infrared (IR) and Raman spectra of all ground state of Si2MgnQ (n = 1–11; Q = 0, ±1) clusters of silicon magnesium sensor material are also discussed.

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“…VDE ¼ E (neutral at optimized anion geometry) À E (optimized anion) (8) Similarly, ADE is calculated using the following formula:…”

Section: Electron Detachment From Anionic Clusters and Ionization Of mentioning

confidence: 99%

“…Similarly, n ¼ 2 and n ¼ 4 show greater stability for cationic and anionic clusters, respectively, and the plot for anionic cluster is similar to the previous study. 21 VDE ¼ E (neutral at optimized anion geometry) À E (optimized anion) (8) Similarly, ADE is calculated using the following formula:…”

Section: 23mentioning

confidence: 99%

“…1 Based on this work, a large number of theoretical and experimental studies were carried out on the structural, as well as catalytic properties of gold nanoclusters. [2][3][4][5][6][7][8][9] It has been reported that, from Au 2 to Au 12 , all of the most possible lowest energy structures adopt a planar conguration. 10 On the other hand, in case of anionic clusters also, Au 4 À to Au 12 À exhibit planar structures, 2 whereas in case of cationic clusters a transition from 2D to 3D occurs from Au 8 + .…”

Section: Introductionmentioning

confidence: 99%

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A DFT study on structure, stabilities and electronic properties of double magnesium doped gold clusters

2014

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Density functional theory (DFT) with PW91PW91 functional has been applied to investigate the structures, relative stabilities and electronic properties of small bimetallic neutral, cationic and anionic Au n Mg 2 (n ¼ 1-5) clusters. The results show that doping with two Mg atoms dramatically affects the geometries of the ground-states of Au n (n ¼ 1-7) clusters. The relative stabilities of the clusters are compared on the basis of average binding energies, fragmentation energies and second order difference of energies.These parameters show even-odd alternation phenomenon. The electronic properties are calculated using hardness values and this suggests that even numbered clusters are more stable than odd counterparts in both bare, as well as doped ones. The nature of the bonding interaction is also investigated using Bader's quantum theory of atoms in molecules (QTAIM), which indicates the presence of covalent bonding in the studied clusters. The population analysis reveals the transfer of electrons from Mg to Au atoms, which is in turn responsible for the enhanced stability of doped clusters.

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Catalytic oxidation of NO by Au2− dimers: a DFT study

Cited by 18 publications

References 42 publications

Theoretical insight of nitric oxide adsorption on neutral and charged Pd_n (n = 1–5) clusters

Theoretical insight of nitric oxide adsorption on neutral and charged Pd_n (n = 1–5) clusters

Systematic Theoretical Study on Structural, Stability, Electronic, and Spectral Properties of Si2MgnQ (Q = 0, ±1; n = 1–11) Clusters of Silicon-Magnesium Sensor Material

A DFT study on structure, stabilities and electronic properties of double magnesium doped gold clusters

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Catalytic oxidation of NO by Au2− dimers: a DFT study

Cited by 18 publications

References 42 publications

Theoretical insight of nitric oxide adsorption on neutral and charged Pdn (n = 1–5) clusters

Theoretical insight of nitric oxide adsorption on neutral and charged Pdn (n = 1–5) clusters

Systematic Theoretical Study on Structural, Stability, Electronic, and Spectral Properties of Si2MgnQ (Q = 0, ±1; n = 1–11) Clusters of Silicon-Magnesium Sensor Material

A DFT study on structure, stabilities and electronic properties of double magnesium doped gold clusters

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Theoretical insight of nitric oxide adsorption on neutral and charged Pd_n (n = 1–5) clusters

Theoretical insight of nitric oxide adsorption on neutral and charged Pd_n (n = 1–5) clusters