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In the last decade, a large number of studies at the experimental level in electrochemical systems for energy storage devices have been performed. However, theoretical approaches are highly desirable to understand the physicochemical properties giving rise to energy storage phenomena. This work was intended to provide insights into the $in$ $silico$ design of novel nanocomposite materials formed by the Keggin polyoxometalate SiW12 anchored to an organic functional group $\varphi-X$ (with $X = -NH2, -OH, -COH$ and $-COOH$), linked to a carbon nanotube. In these systems, the Density of States around the Fermi level is enhanced, giving the composite material the capacity of facile electron transport that may be determinant at the charge/discharge cycling performed in energy storage devices. Charge transfer at the composite materials under study is greatest for the $\varphi-COOH$ functional group, yielding an attraction with the SiW12 cluster of the same order of magnitude as that of covalent nature. The rest of the functional groups induce a non-covalent interaction of the electrostatic type, mediated by a van der Waals attraction. Our proposed methodology may represent a tool to develop novel electrode materials that may improve the performance on energy storage devices, such as supercapacitors or Li$-$ion batteries., Comment: Research article. 43 pages, 5 figures

Based on the third allotropic form of carbon (Fullerenes) through theoretical study have been predicted structures described as non-classical fullerenes. We have studied novel allotropic carbon structures with a closed cage configuration that have been predicted for the first time, by using DFT at the B3LYP level. Such carbon Cn-q structures (where, n=20, 42, 48 and 60), combine states of hybridization sp1 and sp2, for the formation of bonds. A comparative analysis of quasi-fullerenes with respect to their isomers of greater stability was also performed. Chemical stability was evaluated with the criteria of aromaticity through the different rings that build the systems. The results show new isomerism of carbon nanostructures with interesting chemical properties such as hardness, chemical potential and HOMO-LUMO gaps. We also studied thermal stability with Lagrangian molecular dynamics method using Atom- Center Density propagation (ADMP) method., Comment: 19 pages, 7 figures and Supplementary Information

Nanoporous carbon has been extensively used in a wide range of applications ranging from water treatment to electrochemical applications, such as in energy storage devices. An effort to relate structural to thermodynamical properties has not been explored from an atomistic approach. In this work we present numerical strategies to produce and study nanoporous carbon structures, using molecular dynamics simulations and a many-body potential. We designed a heating-quenching procedure in a thermodynamic region bounded by the critical, and triple point densities of carbon to study an ensemble of 1750 atomic arrangements produced at different densities, quench rates, and using graphite and diamond unit cells as precursor structures. All these samples were numerically characterized through the calculation of the free volumes, surface areas, radial distribution functions, and structure factors. We found particularly useful the potential energy dependence with $sp^3$ hybridization content, to determine structural phases through clustering methods. Three phases were related to graphite-like, sponge-like, and unstable states. We showed that our results are compatible with available experiments and different theoretical schemes, concluding that the use of Tersoff potential is a reliable choice to produce nanoporous structures with low computational cost., Comment: 23 pages, 12 figures

The use of eco-friendly materials for the environment has been addressed as a critical issue in the development of systems for renewable energy applications. In this regard, the investigation of organic photovoltaic (OPV) molecules for the implementation in solar cells, has become a subject of intense research in the last years. The present work is a systematic study at the B3LYP level of theory performed for a series of 50 OPV materials. Full geometry optimizations revealed that those systems with a twisted geometry are the most energetically stable. Nuclear independent Chemical shifts (NICS) values show a strong aromatic character along the series, indicating a possible polymerization in solid-state, via a {\pi}-{\pi} stacking, which may be relevant in the design of a solar cell device. The absorption spectra in the series was also computed using Time Dependent DFT at the same level of theory, indicating that all spectra are red-shifted along the series. This is a promissory property that may be directly implemented in a photovoltaic material, since it is possible to absorb a larger range of visible light. The computed HOMO-LUMO gaps as a measurement of the band gap in semiconductors, show a reasonable agreement with those found in experiment, predicting candidate materials that may be directly used in photovoltaic applications. Non-linear optical (NLO) properties were also estimated with the aid of a PCBM molecule as a model of an acceptor, and a final set of optimal systems was identified as potential candidates to be implemented as photovoltaic materials. The methodological approach presented in this work may aid in the in silico assisted-design of OPV materials., Comment: 33 pages, 17 figures

A Density Functional study predicting a heterogeneous-catalyzed reaction giving rise to biodiesel, was performed. Triacetin was used as a model of triglyceride in the presence of an Au(111) surface as the heterogeneous catalyst substrate. Explicit methoxy molecules were implemented as an alcohol solvent to understand the reaction trajectory along the well known three-step transesterification process. It was found that the reactants and products in the three-step processes are adsorbed to the Au substrate through non-covalent interactions of the electrostatic-type, which are also mediated by a van der Waals attraction. The density of states indicate that the electronic structure nature of Au is preserved after the interaction with the organic moieties. This may be addressed to an enhanced stability of the Au(111) catalyst through the overall reaction. A charge transfer analysis also reveals that the Au surface oxidation is also responsible for the transesterification of triacetin and evidences that molecular gold plays an important role in this catalytic process. Such results may provide fundamental insights into the design of heterogeneous catalysts for biodiesel production., Comment: 38 pages, 11 Figures, Research article