Density Functional Theory-Based Approaches to Improving Hydrogen Storage in Graphene-Based Materials.

Various technologies have been developed for the safe and efficient storage of hydrogen. Hydrogen storage in its solid form is an attractive option to overcome challenges such as storage and cost. Specifically, hydrogen storage in carbon-based structures is a good solution.

Engineered Metal Oxide Nanoparticles as Fungicides for Plant Disease Control.

Metal oxide nanoparticles are considered to be good alternatives as fungicides for plant disease control. To date, numerous metal oxide nanoparticles have been produced and evaluated as promising antifungal agents. Consequently, a detailed and critical review on the use of mono-, bi-, and tri-metal oxide nanoparticles for controlling phytopathogenic fungi is presented.

Study of the Electronic Interaction between NiO and Short Polythiophene Chains towards Solar Photon Harvesting.

The sustainable production of energy is a field of interest to which a new requirement is now imposed: the need to be respectful of the environment. New materials and techniques are being developed, but environmental concerns impose the necessity of keeping research active towards the development of green energy. For this reason, we present the study of short polythiophene (PTh) chains (three and five monomers) and their interaction with nickel oxide, looking for properties related to solar photon harvesting in order to produce electricity.

A Comparative DFT Study on Process Control Agents in the Mechanochemical Synthesis of PbTe.

A process control agent is an organic additive used to regulate the balance between fracturing and mechanical kneading, which control the size of the as-milled particles. Tributyl phosphate (TBP) is evaluated to act as surface modifier of PbTe, and it is compared with the results obtained using formaldehyde (CHO). In order to elucidate the nature of the interaction between TBP and the PbTe surface, global and local descriptors were calculated via the density functional theory.

CO Adsorption over 3 Transition-Metal Nanoclusters Supported on Pyridinic N-Doped Graphene: A DFT Investigation.

CO adsorption on bare 3 transition-metal nanoclusters and 3 transition-metal nanoclusters supported on pyridinic N-doped graphene (PNG) was investigated by employing the density functional theory. First, the interaction of Co and Cu with PNG was analyzed by spin densities, interaction energies, charge transfers, and HUMO-LUMO gaps. According to the interaction energies, the Co nanocluster was adsorbed more efficiently than Cu on the PNG.

CO Adsorption on PtCu Sub-Nanoclusters Deposited on Pyridinic N-Doped Graphene: A DFT Investigation.

To reduce the CO concentration in the atmosphere, its conversion to different value-added chemicals plays a very important role. Nevertheless, the stable nature of this molecule limits its conversion. Therefore, the design of highly efficient and selective catalysts for the conversion of CO to value-added chemicals is required.

Role of Defect Engineering and Surface Functionalization in the Design of Carbon Nanotube-Based Nitrogen Oxide Sensors.

Nitrogen oxides (NO) are among the main atmospheric pollutants; therefore, it is important to monitor and detect their presence in the atmosphere. To this end, low-dimensional carbon structures have been widely used as NO sensors for their outstanding properties. In particular, carbon nanotubes (CNTs) have been widely used as toxic-gas sensors owing to their high specific surface area and excellent mechanical properties.

Pt-Free Metal Nanocatalysts for the Oxygen Reduction Reaction Combining Experiment and Theory: An Overview.

The design and manufacture of highly efficient nanocatalysts for the oxygen reduction reaction (ORR) is key to achieve the massive use of proton exchange membrane fuel cells. Up to date, Pt nanocatalysts are widely used for the ORR, but they have various disadvantages such as high cost, limited activity and partial stability. Therefore, different strategies have been implemented to eliminate or reduce the use of Pt in the nanocatalysts for the ORR.

Recent Advances in ZnO-Based Carbon Monoxide Sensors: Role of Doping.

Monitoring and detecting carbon monoxide (CO) are critical because this gas is toxic and harmful to the ecosystem. In this respect, designing high-performance gas sensors for CO detection is necessary. Zinc oxide-based materials are promising for use as CO sensors, owing to their good sensing response, electrical performance, cost-effectiveness, long-term stability, low power consumption, ease of manufacturing, chemical stability, and non-toxicity.

Oriented-Attachment- and Defect-Dependent PbTe Quantum Dots Growth: Shape Transformations Supported by Experimental Insights and DFT Calculations.

High-resolution transmission electron microscopy results reveal that oriented-attachment- and defect-dependent mechanisms rule the size and shape evolution of the monodispersed PbTe quantum dots (QDs). The former is characterized by the growth of quasi-cubic PbTe QDs, which depends on both the geometric constraints imposed by the {200} facets and the defect-free lattice, while the latter one is a defect-dependent mechanism which gives way to the formation of decahedral PbTe QDs (∼6 nm). Experimentally, formaldehyde is an important parameter for the mechanochemical synthesis of monodispersed PbTe QDs, which has not been studied until now.

Recent Developments in Graphene-Based Toxic Gas Sensors: A Theoretical Overview.

Detecting and monitoring air-polluting gases such as carbon monoxide (CO), nitrogen oxides (NO), and sulfur oxides (SO) are critical, as these gases are toxic and harm the ecosystem and the human health. Therefore, it is necessary to design high-performance gas sensors for toxic gas detection. In this sense, graphene-based materials are promising for use as toxic gas sensors.