English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ andpartial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the{\em ab initio} atomistic thermodynamics approach. The low-energy isomers ofthe different clusters are identified using a massively parallel cascadegenetic algorithm at the hybrid density-functional level of theory. Onanalyzing a large set of data, we find that the fundamental gap E$_\textrm{g}$of the thermodynamically stable clusters are strongly affected by the presenceof Mg-coordinated O$_2$ moieties. In contrast, the nature of the transitionmetal does not play a significant role in determining E$_\textrm{g}$. UsingE$_\textrm{g}$ of a cluster as a descriptor of its redox properties, ourfinding is against the conventional belief that the transition metal plays thekey role in determining the electronic and therefore chemical properties of theclusters. High reactivity may be correlated more strongly with oxygen contentin the cluster than with any specific TM type.

Structure and electronic properties of transition-metal/Mg bimetallic clusters at realistic temperatures and oxygen partial pressures