Doubly-Charged Negative Ions as Novel Tunable Catalysts: Graphene and Fullerene Molecules Versus Atomic Metals

Abstract

The fundamental mechanism underlying negative-ion catalysis involves bond-strength breaking in the transition state (TS). Doubly-charged atomic/molecular anions are proposed as novel dynamic tunable catalysts, as demonstrated in water oxidation into peroxide. Density Functional Theory TS calculations have found a tunable energy activation barrier reduction ranging from 0.030 eV to 2.070 eV, with Si2−, Pu2−, Pa2− and Sn2− being the best catalysts; the radioactive elements usher in new application opportunities. C602− significantly reduces the standard C60− TS energy barrier, while graphene increases it, behaving like cationic systems. According to their reaction barrier reduction efficiency, variation across charge states and systems, rank-ordered catalysts reveal their tunable and wide applications, ranging from water purification to biocompatible antiviral and antibacterial sanitation systems.

The Physical Chemistry and Chemical Physics (PCCP) Section of the International Journal of Molecular Sciences in Its Publications: The First 300 Thematic Articles in the First 3 Years

“…This direction is represented by 39 articles [ 28 , 35 , 129 , 134 , 136 , 190 , 191 , 192 , 193 , 194 , 195 , 196 , 197 , 198 , 199 , 200 , 201 , 202 , 203 , 204 , 205 , 206 , 207 , 208 , 209 , 210 , 211 , 212 , 213 , 214 , 215 , 216 , 217 , 218 , 219 , 220 , 221 , 222 , 223 ]. Their distribution, according to the above types, is presented in Table 7 .…”

“…Moreover, the articles in group ( b ) constitute the largest part of all the articles related to Thematic Area 6; these include [ 35 , 134 , 190 , 191 , 196 , 197 , 198 , 201 , 203 , 205 , 206 , 207 , 211 , 216 , 217 , 218 , 219 ]. For formal reasons, the list of just cited references can also include the original article [ 208 ] and the review [ 220 ] devoted to graphene and fullerenes, since they all contain carbon–carbon bonds, and, according to the IUPAC standards, they should be classified as organic compounds (although, in general, this means that all chemical compounds consisting of atoms of only one chemical element are traditionally considered objects of inorganic chemistry). Some of these articles are about biologically important organic compounds; these include [ 134 , 198 , 203 , 207 , 216 , 217 ].…”

“…In this research, the given reaction between cyclopentadiene and methyl acrylate was computationally investigated in the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate, [BMIM] [PF 6 ], as a basis for the validation of the OPLS-VSIL to properly reproduce a reaction medium environment. The articles of group ( c ) include publications [ 28 , 129 , 136 , 193 , 195 , 199 , 200 , 202 , 208 , 209 , 212 , 213 , 215 , 220 ]: in most of them [ 129 , 136 , 195 , 199 , 200 , 202 , 208 , 209 , 212 , 215 ], the objects of quantum chemical calculations were the chelate and macrocyclic coordination compounds of various s -, p -, d -, and f -elements. The most significant of them seems to be publication [ 136 ], devoted to Pu(IV) and Pu(VI) complexes with tridentate (NNN)-donor-atomic ligands, in particular, di(pyridyl-2)amine, 1,3-diamino-2-azapropane, and 2,6-di(pyridyl-2) pyridine, the results of which can be very useful in the development of new extractants and organic sensors of plutonium.…”

Mixed Cluster Ions of Magnesium and C60

“…Complexes of metals and fullerenes exhibit exceptional properties that are proposed to be beneficial for various applications, including catalysis, , biosensors, , hydrogen storage, − superconductivity, , and optoelectronics. , On the computational side, a vast amount of papers on this topic can be found in the literature, including several highly cited reviews. − In contrast, much fewer experimental studies have been published albeit the fact that the first paper on metal–fullerene complexes was the mass spectrometric detection of lanthanum–fullerene complexes formed by laser vaporization of graphite that was exposed to a boiling saturated solution of LaCl 3 . This paper was published in 1985, within one week after the discovery of fullerenes by the same group.…”

“…Complexes of metals and fullerenes exhibit exceptional properties that are proposed to be beneficial for various applications, including catalysis, 1 , 2 biosensors, 3 , 4 hydrogen storage, 5 − 7 superconductivity, 8 , 9 and optoelectronics. 10 , 11 On the computational side, a vast amount of papers on this topic can be found in the literature, 12 including several highly cited reviews.…”