@article{sd,
title = {Adsorption of Carbon Dioxide with Different Orientations on Ni4M (M=Sc, and Y) Clusters},
author = {Mina Ahrari , Masoumeh Zahernia, Javad Yazdi, Jafar Vaez, Ahmad Riahi},
url = {http://mbrconf.org/wp-content/uploads/Adsorption-of-Carbon-Dioxide-with-Different-Orientations-on-Ni4M-MSc-and-Y-Clusters.pdf},
isbn = {2251-8533},
year = {2015},
date = {2015-05-05},
journal = {International Journal of Bio-Inorganic Hybrid Nanomaterials},
volume = {4},
number = {2},
pages = {201-210},
abstract = {In this project adsorption of carbon dioxide with different orientations on Ni4M (M=Sc, and Y) clusters have been investigated. The adsorption energies for three different orientations of Ni4Sc-CO2 are predicted to be 45.52, 32.03 and 11.04 Kcal/mol, while for Ni4Y-CO2 cluster, are in the order of 35.46, 10.03 and 14.83 Kcal/mol. Also, results show that the CO2 molecule has the higher tendency to interact with Sc atoms of the cluster rather than Y atom. The maximum and minimum activation energy in Ni4Sc-CO2 clusters are +22.19 and +4.27 (Kcal. mol-1) respectively and the maximum and minimum activation energy in Ni4Y-CO2 clusters are +20.12 and +5.16 (Kcal. mol-1) respectively. Results of Thermodynamic investigation of CO2 adsorption shows that, for all of the orientations of two metallic clusters, the adsorption process is exothermic. },
keywords = {DFT},
pubstate = {published},
tppubtype = {article}
}