Functional and Material Properties in Nanocatalyst Design: A Data Handling and Sharing Problem

Abstract

(1) Background: Properties and descriptors are two forms of molecular in silico representations. Properties can be further divided into functional, e.g., catalyst or drug activity, and material, e.g., X-ray crystal data. Millions of real measured functional property records are available for drugs or drug candidates in online databases. In contrast, there is not a single database that registers a real conversion, TON or TOF data for catalysts. All of the data are molecular descriptors or material properties, which are mainly of a calculation origin. (2) Results: Here, we explain the reason for this. We reviewed the data handling and sharing problems in the design and discovery of catalyst candidates particularly, material informatics and catalyst design, structural coding, data collection and validation, infrastructure for catalyst design and the online databases for catalyst design. (3) Conclusions: Material design requires a property prediction step. This can only be achieved based on the registered real property measurement. In reality, in catalyst design and discovery, we can observe either a severe functional property deficit or even property famine.

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 .…”

“…In principle, they can be divided into three groups; namely, ( a ) articles that deal with purely theoretical problems associated with assessing the quality of existing quantum–chemical calculation methods, their application for calculating certain other characteristics of the molecular structures and reactions of their formation; ( b ) articles devoted to the calculation of the parameters of molecular structures and the kinetics of organic compounds; and ( c ) articles devoted to the calculation of the parameters of molecular structures and the kinetics of inorganic and coordination compounds. In all these articles, studies (or their systematization in the case of review articles [ 194 , 220 , 222 , 223 ]) were carried out using either the most popular method nowadays (the DFT method), with functionals of different levels (for instance, B3LYP, OPBE, and M06), or the even more complex ab initio CCSD method. The articles in group ( a ) include [ 192 , 194 , 204 , 210 , 214 , 221 , 222 , 223 ].…”

“…In all these articles, studies (or their systematization in the case of review articles [ 194 , 220 , 222 , 223 ]) were carried out using either the most popular method nowadays (the DFT method), with functionals of different levels (for instance, B3LYP, OPBE, and M06), or the even more complex ab initio CCSD method. The articles in group ( a ) include [ 192 , 194 , 204 , 210 , 214 , 221 , 222 , 223 ]. Therefore, in the earliest of them, chronologically [ 192 ], a detective analysis of the radial distribution in the exchange energy, hinting at ideas about new types of density functionals, was dedicated to the specifics of the electronic structure of atoms, exploiting the intrinsic spherical symmetry.…”

“…In [ 214 ], the fashionable Parr–Pearson (PP) atoms-in-molecule/bonding (AIM/AIB) approach, for determining the exchanged charge necessary for acquiring an equalized electronegativity within a chemical bond, was refined and generalized by introducing the concepts of chemical power within the chemical orthogonal space (COS), in terms of electronegativity and chemical hardness. It is noteworthy that the articles in group ( a ) include 3 review articles out of 4, related to this thematic area, namely [ 194 , 222 , 223 ]. In the first of them, chronologically [ 194 ], a review of the development and application of the multipolar and polarizable force field AMOEBA for ionic liquid systems, termed AMOEBA–IL, was presented.…”

“…The second review article [ 222 ], focused on a combination of ab initio molecular dynamics (aiMD) and NMR parameter calculations using quantum mechanical methods. The third one [ 223 ], was devoted to the problem of the prognostication and design of functional and material properties of nano-catalysts and drugs. The authors of this review, in particular, considered the data handling and sharing problems in the design and discovery of catalyst candidates, particularly material informatics and catalyst design, structural coding, data collection and validation, infrastructure for catalyst design, and the online databases for catalyst design.…”