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First-Principles Investigation of Ammonia Adsorption and N-H Activation on W-B Nanoclusters
Tungsten-boride nanoclusters are nanoscale systems of potential catalytic interest, but their structural stability and reactivity remain poorly understood. We combine evolutionary structure prediction with density functional theory to investigate W$_m$B$_n$ nanoclusters containing up to 43 atoms. Th
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