Niobium-Incorporated CoSe Nanothorns with Electronic Structural Alterations for Efficient Alkaline Oxygen Evolution Reaction at High Current Density.

Developing cost-effective, highly active, and robust electrocatalysts for oxygen evolution reaction (OER) at high current density is a critical challenge in water electrolysis since the sluggish kinetics of the OER significantly impedes the energy conversion efficiency of overall water splitting. Here, a 1D nanothorn-like Nb-CoSe /CC (CC=carbon cloth) structure was developed as an efficient OER catalyst. The optimized Nb-CoSe /CC catalyst exhibited remarkable OER performance with the low overpotentials of 220 mV at 10 mA cm and 297 mV 200 mA cm and a small Tafel slope (54.

CoS grafted 1 T-phase dominated WS ultrathin nanosheet arrays for highly efficient overall water splitting in alkaline media.

Developing the earth-abundant transition metal-based bifunctional electrocatalysts for water splitting and renewable energy devices has attracted much attention. Herein, we report a 1 T-WS in ultrathin nanosheet arrays grafted with CoS on conductive carbon cloth (CC) (1 T-CoS-WS/CC) through a feasible in-situ growth and vulcanization. The optimized 1 T-CoS-WS/CC catalyst exhibits an impressive electrocatalytic activity and remarkable stability with the oxygen/hydrogen evolution reaction (OER/HER: 278/75 mV for 10 mA cm).

[Ag(N-triphos)(Cl)](NO): a stable Ag-P superatom with eight electrons (N-triphos = tris((diphenylphosphino)methyl)amine).

A first and stable Ag-P superatom nanocluster [Ag(N-triphos)(Cl)](NO) (1) has been successfully synthesized and characterized. X-ray analysis shows that this Ag cluster has a hexacapped body-centered cubic (bcc) framework which is consolidated by four tripodal N-triphos ligands. The identity of 1 is confirmed by high resolution ESI-MS.

Synthesis, structural characterization and luminescent properties of a series of Cu(I) complexes based on polyphosphine ligands.

A series of Cu(I) complexes with a [Cu(NN)(PP)](+) moiety, [Cu(phen)(pba)](BF(4)) (1a), [Cu(2)(phen)(2)(pbaa)](BF(4))(2) (2a), [Cu(2)(phen)(2)(pnaa)](BF(4))(2) (3a), [Cu(2)(phen)(2)(pbbaa)](BF(4))(2) (4a), [Cu(dmp)(pba)](BF(4)) (1b), [Cu(2)(dmp)(2)(pbaa)](BF(4))(2) (2b), [Cu(2)(dmp)(2)(pnaa)](BF(4))(2) (3b) and [Cu(2)(dmp)(2)(pbbaa)](BF(4))(2) (4b) (phen = 1,10-phenanthroline, dmp = 2,9-dimethyl-1,10-phenanthroline, pba = N,N-bis((diphenylphosphino)methyl)benzenamine, pbaa = N,N,N',N'-tetrakis((diphenylphosphino)methyl)benzene-1,4-diamine, pnaa = N,N,N',N'-tetrakis((diphenylphosphino)methyl)naphthalene-1,5-diamine and pbbaa = N,N,N',N'-tetrakis((diphenylphosphino)methyl)biphenyl-4,4'-diamine), were rationally designed and synthesized. These complexes were characterized by (1)H and (31)P NMR, electrospray mass spectrometry, elemental analysis and X-ray crystal structure analysis. Introduction of different central arene spacers (phenyl, naphthyl, biphenyl) into ligands, resulting in the size variation of these complexes, aims to tune the photophysical properties of the complexes.

The 2'-deoxyadenosine-5'-phosphate anion, the analogous radical, and the different hydrogen-abstracted radical anions: molecular structures and effects on DNA damage.

The 2'-deoxyadenosine-5'-phosphate (5'-dAMP) anion and its related radicals have been studied by reliably calibrated theoretical approaches. This study reveals important physical characteristics of 5'-dAMP radical related processes. One-electron oxidation of the 5'-dAMP anion is found on both the phosphoryl group and the adenine base with electron detachment energies close to that of phosphate.

[Theoretical calculation of vibrational frequencies for clusters of (1,2-micro2-L1)(1,2-micro2-L2)-decacarbonyltriosmium [L1, L2=H, Cl, Br, I]].

Density functional theory (DFT) and ab initio method have been employed to optimize the molecular geometry of (1,2-micro2-H) (1, 2-micro2-L) Os3 (CO)10 (L: Cl, Br, I) at B3LYP/CEP-4G, B3LYP/LanL2DZ, RHF/CEP-4G and RHF/LanL2DZ levels, respectively. By using ab initio method, the authors have optimized the molecular geometry of (1,2-t12 -L)2 Os3 (CO)20 (L: H, Cl, Br, I). The calculations showed that the charge was translated from Os(CO)3 to Os(CO)4.