Published in Nature communications
High-performance membranes are attractive for molecular-level separations in industrial-scale chemical, energy and environmental processes. The next-generation membranes for these processes are based on molecular sieving materials to simultaneously achieve high throughput and selectivity. Membranes made from polymeric molecular sieves such as polym...
Two new heterometallic coordination polymers [HoAg(Hbidc)(2)(H2O)(2)](n)center dot(H2O)(n) (1) and [EuAg (Hbidc)(2)(H2O)(4)](n)center dot(H2O)(n) (2) (H(3)bidc = 1H-benzimidazole-5,6-dicarboxylic acid) have been synthesized at hydrothermal conditions and characterized by elemental analysis, FT-IR, TG analysis, single-crystal X-ray diffraction and p...
Given that transition metal-hydrogen systems have been studied as a predecessor for hydrogen storage materials, we have investigated the neutral and multiply charged titanium-H-2 systems (Ti-H-2, Ti+-H-2, Ti2+-H-2, Ti3+-H-2, and Ti4+-H-2) using density functional theory (DFT) and high-level ab initio calculations, including coupled cluster theory w...
Three novel hybrid open-framework lanthanide sulfate-oxalates, {[NH(4)][Ln(H(2)O)(SO(4))(C(2)O(4))]}(n) [Ln = Y (1), La (II), Sm (III)] have been synthesized via hydrothermal reaction, and characterized by single crystal X-ray diffraction, powder X-ray diffraction, infrared spectrophotometry, thermal gravimetric analysis and fluorescence analysis. ...
We propose a route to dispersing hydrogen-adsorbing transition metals (TMs) on a large scale onto vacancy-engineered defective graphenes by employing natural carbon-nitrogen-TM complexes, i.e., TM-containing porphyrins. Based on first-principles density-functional calculations, the TM-porphyrin core-made of one central TM and four surrounding nitro...
Porous three-dimensional (3D) graphene materials decorated with Ca clusters were studied for application to hydrogen storage with the use of the ab initio methods. It was shown that Ca atoms absorb to the sp(3)-bonded vertex sites of the porous materials more strongly than to other planar graphene sites to form chain structures. Hydrogen adsorption...
A new building block containing an imidazolium salt was synthesized and used for the construction of supramolecular networks with metal ions. We discovered the concomitant formation of the N-heterocyclic carbene-copper complex (CN = 2) in the selfassembly of imidazolium dlcarboxylates and copper nitrates in N, N-dimethylformamide under heating. The...
Alkali-metal amidoboranes have been recently highlighted as materials that satisfy many of the criteria required to make hydro en-storage media. It is, therefore, crucial for us to understand the dehydrogenation mechanism of these materials for further development towards making successful hydrogen-storage media. In the present study, we attempt to...
Cyclic voltammetry on the octahedral rhodium clusters with 12 bridging hydride ligands, [Rh-6({PR3)(6)H-12][BAr4F](2)} (R = Cy Cy-[H12](2+), R = Pr-i Pr-i-[H12](2+); [{BAr4F](-)} = [{B\{C6H3(CF3)(2)\}(4)](-))} reveals four potentially accessible redox states: [Rh-6({PR3)(6)H-12](0/1+/2+/3+).} Chemical oxidation did not produce stable species, but r...
