Adsorption and Catalytic Reduction of Nitrogen Oxides (NO, NO) on Disulfide Cluster Complexes of Cobalt and Iron-A Density Functional Study.

The reactivity of nitrogen oxide, NO, as a ligand in complexes with [Fe2-S2] and [Co2-S2] non-planar rhombic cores is examined by density functional theory (DFT). The cobalt-containing nitrosyl complexes are less stable than the iron complexes because the Co-S bonds in the [Co2-S2] core are weakened upon NO coordination. Various positions of NO were examined, including its binding to sulfur centers.

Water Splitting Reaction Mechanism on Transition Metal (Fe-Cu) Sulphide and Selenide Clusters-А DFT Study.

The tetracarbonyl complexes of transition metal chalcogenides MX(CO), where M = Fe, Co, Ni, Cu and X = S, Se, are examined by density functional theory (DFT). The MX core is cyclic with either planar or non-planar geometry. As a sulfide, it is present in natural enzymes and has a selective redox capacity.

Cation binding of Li(I), Na(I) and Zn(II) to cobalt and iron sulphide clusters - electronic structure study.

The binding of alkaline (Li and Na) and zinc (Zn) cations to mononuclear disulphides MS and to persulphides, containing an S-S bond, M(S), to binuclear disulphides MS and persulphides M(S) and to cubic tetranuclear sulphides MS where M = Fe, Co, is examined by density functional theory with the B3LYP functional, and dispersion corrections were applied. For the small-sized clusters (up to two transition metal centres), the energy gaps between different configurations were verified by CCSD(T) calculations. Persulphides M(S) are more stable than disulphides MS as bare clusters, upon carbonyl and chloride ligand coordination and upon cation binding (Li, Na, Zn).

A global-scale screening of non-native aquatic organisms to identify potentially invasive species under current and future climate conditions.

The threat posed by invasive non-native species worldwide requires a global approach to identify which introduced species are likely to pose an elevated risk of impact to native species and ecosystems. To inform policy, stakeholders and management decisions on global threats to aquatic ecosystems, 195 assessors representing 120 risk assessment areas across all six inhabited continents screened 819 non-native species from 15 groups of aquatic organisms (freshwater, brackish, marine plants and animals) using the Aquatic Species Invasiveness Screening Kit. This multi-lingual decision-support tool for the risk screening of aquatic organisms provides assessors with risk scores for a species under current and future climate change conditions that, following a statistically based calibration, permits the accurate classification of species into high-, medium- and low-risk categories under current and predicted climate conditions.