External electric filed effect on the Hydrogen adsorption and storage on Palladium – functionalized C20 bowl: A computational investigation
محورهای موضوعی : Journal of NanoanalysisS Shayanmehr 1 , Reza Ghiasi 2 , Behrooz Mirza 3 , B Mohtat 4
1 - Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran
2 - East Tehran branch of Islamic azad university
3 - Department of Chemistry, Islamic Azad University, Karaj Branch, Alborz, Iran
4 - Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran
کلید واژه: C20 bowl, Hydrogen storage, Adsorption, External Electric Field (EEF).,
چکیده مقاله :
This study investigated the adsorption of hydrogen molecule on palladium-functionalized C20 bowl in the absence and presence of external electric field (EEF) along z-axis by B3LYP-D3 model. EEF effect on the stability of the different isomers of the hydrogen adsorption was investigated. In these systems, the corrected adsorption energy amounts are estimated. Alterations in the dipole moment as well as structural factors were displayed in the presence and absence of EEF. Effect of EEF strength on the electronic and structures factors were studied. Also, H-H stretching wavenumber (H-H) of the studied systems were calculated. Linear correlations between adsorption energy, relative energy, dipole moment and H-H values with EEF strength were provided. Adsorption of hydrogen molecule on palladium-functionalized C20 bowl with B3LYP-D3 model in the absence and present of EEF indicated that the I-isomer was more stable isomer compared to II-isomer. The adsorption energies exhibited that the tendency to adsorb hydrogen molecule reduced with an elevation in EEF strength along z-axis. Adsorption of hydrogen on the Pd-doped C20 bowl was stronger in I-isomer than II- isomer in absence of EEF along Z-axis. Identical was observed in the presence of EEF at 0.001-0.007 a.u. But, stronger hydrogen adsorption was occurred in II-isomer than I- isomer in the presence of EEF at 0.009-0.011 a.u. Largest wavenumber was belonged to H-H stretching (H-H).
This study investigated the adsorption of hydrogen molecule on palladium-functionalized C20 bowl in the absence and presence of external electric field (EEF) along z-axis by B3LYP-D3 model. EEF effect on the stability of the different isomers of the hydrogen adsorption was investigated. In these systems, the corrected adsorption energy amounts are estimated. Alterations in the dipole moment as well as structural factors were displayed in the presence and absence of EEF. Effect of EEF strength on the electronic and structures factors were studied. Also, H-H stretching wavenumber (H-H) of the studied systems were calculated. Linear correlations between adsorption energy, relative energy, dipole moment and H-H values with EEF strength were provided. Adsorption of hydrogen molecule on palladium-functionalized C20 bowl with B3LYP-D3 model in the absence and present of EEF indicated that the I-isomer was more stable isomer compared to II-isomer. The adsorption energies exhibited that the tendency to adsorb hydrogen molecule reduced with an elevation in EEF strength along z-axis. Adsorption of hydrogen on the Pd-doped C20 bowl was stronger in I-isomer than II- isomer in absence of EEF along Z-axis. Identical was observed in the presence of EEF at 0.001-0.007 a.u. But, stronger hydrogen adsorption was occurred in II-isomer than I- isomer in the presence of EEF at 0.009-0.011 a.u. Largest wavenumber was belonged to H-H stretching (H-H).
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