Adsorption behavior between thiophene and M = (Mo, Pd, Sn) by quantum chemistry method

Wei Long

Article ID: 1343
Vol 4, Issue 2, 2021

VIEWS - 753 (Abstract) 221 (PDF)

Abstract


Based on the existing experiment, Gaussian 03 package to study the adsorption microscopic behavior between thiophene molecules and three transition metals M = (Mo, Pd, Sn) were used, which combine with the quantum chemistry method and the genecp basis set. It is showed there are many different molecular adsorption patterns between the different transition metal atoms thiophene. The transition metal Mo is given more priority to occur the β and θ adsorbing model, and the decreased energy was 328.795 kJ/mol and 327.868 kJ/mol respectively. Transition metal Pd is given more priority to occur the δ adsorbing model, and the decreased energy as high as 380.654 kJ/mol; transition metal Sn is given more priority to occur the α and δ adsorbing model, and the decreased energy was 272.514 and 512.130 kJ/mol, respectively. The correction of zero energy should be considered in the calculation of adsorption energy. B3LYP method is more advantage about optimization and energy calculation.

Keywords


Thiophene Cracking; Transition Metal; Quantum Chemistry; Adsorption Behavior

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DOI: https://doi.org/10.24294/ace.v4i2.1343

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