Structure, stability and reactivity of clathrate hydrates with or without hydrogen encapsulation are studied using standard density functional calculations. Conceptual density functional theory based reactivity descriptors and the associated electronic structure principles are used to explain the hydrogen storage properties of clathrate hydrates. Different thermodynamic quantities associated with H 2 -trapping are also computed. The stability of the H 2 -clathrate hydrate complexes increases upon the subsequent addition of hydrogen molecules to the clathrate hydrates. The efficacy of trapping of hydrogen molecules inside the cages of clathrate hydrates depends upon the cavity sizes and shapes of the clathrate hydrates. Computational studies reveal that 5 12 and 5 12 6 2 structures are able to accommodate up to two H 2 molecules whereas 5 12 6 8 can accommodate up to six hydrogen molecules.2

Diacylglycerol kinase catalyses the ATP-dependent conversion of diacylglycerol to phosphatidic acid in the plasma membrane of Escherichia coli. The small size of this integral membrane trimer, which has 121 residues per subunit, means that available protein must be used economically to craft three catalytic and substrate-binding sites centred about the membrane/cytosol interface. How nature has accomplished this extraordinary feat is revealed here in a crystal structure of the kinase captured as a ternary complex with bound lipid substrate and an ATP analogue. Residues, identified as essential for activity by mutagenesis, decorate the active site and are rationalized by the ternary structure. The γ-phosphate of the ATP analogue is positioned for direct transfer to the primary hydroxyl of the lipid whose acyl chain is in the membrane. A catalytic mechanism for this unique enzyme is proposed. The active site architecture shows clear evidence of having arisen by convergent evolution.

A series of cyclic hydrocarbons analogs where a carbon displays unusual planar tetracoordinate structure is proposed, employing hybrid density functional theory calculations using B3LYP functional and 6-311þG** basis set. Various strategies were employed to design the neutral planar tetracoordinate hydrocarbon analogs. The same strategy is employed for designing the planar tetracoordinate boron systems. The simplest neutral planar tetracoordinate hydrocarbons were proposed and the effect of substitution on their stability has been assessed. The aromatic stabilization is gauged with nucleus independent chemical shift calculations. The activation barriers for the ring opening reaction, the highest occupied molecular orbital and lowest unoccupied molecular orbitals gap and singlet-triplet energy difference were estimated to gauge the plausibility experimental realization.

Inhibiting the shuttle effect, buffering the volume expansion, and improving the utilization of sulfur have been the three strategic points for developing a highperformance lithium−sulfur (Li−S) battery. Driven by this background, a flexible sulfur host material composed of FeCo 2 S 4 nanotube arrays grown on the surface of carbon cloth is designed for a binder-free cathode of the Li−S battery through two-step hydrothermal method. Among the rest, the interconnected carbon fiber skeleton of the composite electrode ensures the basic electrical conductivity, whereas the FeCo 2 S 4 nanotube arrays not only boost the electron and electrolyte transfer but also inhibit the dissolution of polysulfides because of their strong chemical adsorption. Meanwhile, the hollow structures of these arrays can provide a large inner space to accommodate the volume expansion of sulfur. More significantly, the developed composite electrode also reveals a catalytic action for accelerating the reaction kinetic of the Li−S battery. As a result, the FeCo 2 S 4 /CC@S electrode delivers a high discharge capacity of 1384 mA h g −1 at the current density of 0.1 C and simultaneously exhibits a stable Coulombic efficiency of about 98%.

CO2 capture and conversion into useful chemical fuel attracts great attention from many different fields. In the reduction process, excess electron is of key importance as it participates in the reaction, thus it is essential to know whether the excess electrons or holes affect the CO2 conversion. Here, the first-principles calculations were carried out to explore the role of excess electron on adsorption and activation of CO2 on rutile (110) surface. The calculated results demonstrate that CO2 can be activated as CO2 anions or CO2 cation when the system contains excess electrons and holes. The electronic structure of the activated CO2 is greatly changed, and the lowest unoccupied molecular orbital of CO2 can be even lower than the conduction band minimum of TiO2, which greatly facilities the CO2 reduction. Meanwhile, the dissociation process of CO2 undergoes an activated CO2− anion in bend configuration rather than the linear, while the long crossing distance of proton transfer greatly hinders the photocatalytic reduction of CO2 on the rutile (110) surface. These results show the importance of the excess electrons on the CO2 reduction process.