Document Type
Article
Original Publication Date
2017
Journal/Book/Conference Title
NANOSCALE
Volume
2017
Issue
9
First Page
4891
Last Page
4897
DOI of Original Publication
10.1039/c7nr00227k
Date of Submission
June 2017
Abstract
Super-alkalis are clusters of atoms. With ionization potentials smaller than those of the alkali atoms, they are playing an increasing role in chemistry as highlighted by recent applications in solar cells as well as in Li-ion batteries. For the past 40 years superalkalis were designed using inorganic elements with the sp orbital character. Here, we show that a large class of superalkalis composed of only simple metal atoms, transition metal complexes as well as organic molecules can be designed by making use of electron counting rules beyond the octet rule. Examples include Al-3(+), Mn(B3N3H6)(2)(+), B9C3H12+, and C5NH6+ which obey the jellium shell closure rule, the 18-electron rule, the Wade-Mingos rule, and Huckel's aromatic rule, respectively. We further show that the ability of superalkalis to transfer an electron easily can be used to activate a CO2 molecule by transforming it from a linear to a bent structure. These results, based on density functional theory with generalized gradient approximation for exchange-correlation potential, open the door to a new class of catalysts for CO2 activation.
Rights
This journal is © The Royal Society of Chemistry 2017
Is Part Of
VCU Physics Publications
Comments
Originally published at http://doi.org/10.1039/c7nr00227k