caa a22 4500 606182357 CHVBK 20210128100815.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s10876-014-0815-0 doi (NATIONALLICENCE)springer-10.1007/s10876-014-0815-0 Adsorption of Formic Acid and Formate Anion on ZnO Nanocage: A DFT Study [Elektronische Daten] [Hamid Salimi, Ali Ahmadi Peyghan, Maziar Noei] By using density functional calculations, we studied the adsorption of formic acid and formate anion on a Zn12O12 nanocage in terms of energetic, electronic and geometric properties. The adsorption of cis- and trans-formic acids on the cluster is accompanied by release of energies in the range of 7.37-36.11kcal/mol. The adsorption of trans-formic acid was found to be much more favorable than the cis-acid. It was also shown that the trans-formic acid can be dissociated to H+ cation and formate anion on the cluster surface, releasing energy of 28.08kcal/mol. Adsorption of formate anion was found to be much more favorable than formic acids. In contrast to formic acid, the formate anion significantly influences the electronic properties of the cluster by decreasing HOMO-LUMO gap and work function. The decrement in the work function indicates that the field electron emission from the cluster surface is facilitated upon the formate adsorption. Springer Science+Business Media New York, 2014 ZnO nanocluster nationallicence DFT nationallicence Adsorption nationallicence Computational study nationallicence Salimi Hamid Department of Polymer and Petrochemicals, Standard Research Institute, Karaj, Iran aut Ahmadi Peyghan Ali Young Researchers and Elite Club, Central Tehran Branch, Islamic Azad University, Tehran, Iran aut Noei Maziar Department of Chemistry, College of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran aut Journal of Cluster Science Springer US; http://www.springer-ny.com 26/2(2015-03-01), 609-621 1040-7278 26:2<609 2015 26 10876 https://doi.org/10.1007/s10876-014-0815-0 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s10876-014-0815-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Salimi Hamid Department of Polymer and Petrochemicals, Standard Research Institute, Karaj, Iran aut NATIONALLICENCE 700 1- Ahmadi Peyghan Ali Young Researchers and Elite Club, Central Tehran Branch, Islamic Azad University, Tehran, Iran aut NATIONALLICENCE 700 1- Noei Maziar Department of Chemistry, College of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran aut NATIONALLICENCE 773 0- Journal of Cluster Science Springer US; http://www.springer-ny.com 26/2(2015-03-01), 609-621 1040-7278 26:2<609 2015 26 10876