Explicit solvation effects on low-index Fe surfaces and small particles as adsorbents of Arsenic species: A DFT study
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CONICET Digital
Density functional theory (DFT) calculations were carried out on hydroxylated and solvated (H&S) Fe substrates. Fe (110) and (111) extended surfaces as well as clusters of 32 and 59 atoms, and a nanoparticle of 80 atoms ...
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