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- Corsi, Pietro; Venditti, Iole; Battocchio, Chiara; Meneghini, Carlo; Bruni, Fabio; Prosposito, Paolo; Mochi, Federico; Capone, Barbara
- Journal of physical chemistry 2019 v.123 no.6 pp. 3855-3860
- Monte Carlo method; adsorption; aqueous solutions; cobalt; guidelines; heavy metals; ions; nanoparticles; nanosilver; nickel; prediction; temperature; theoretical models
- ... Selective removal of heavy metals from water is a complex topic. We present a theoretical–computational approach, supported by experimental evidences, to design a functionalized nanomaterial that is able to selectively capture metallic ions from water in a self-assembling process. A theoretical model is used to map an experimental mixture of Ag nanoparticles (AgNPs) and either Co²⁺ or Ni²⁺ onto an ...
- Kunkel, Christian; Viñes, Francesc; Illas, Francesc
- Journal of physical chemistry 2019 v.123 no.6 pp. 3664-3671
- adsorption; air; carbides; carbon dioxide; carbon sequestration; case studies; density functional theory; desorption; models; molybdenum; oxidation; oxygen; temperature; zirconium
- ... Theoretical studies and experiments have suggested that transition-metal carbides (TMCs) can be useful materials for carbon capture and storage or usage technologies from air sources. However, TMCs are known to become easily oxidized in the presence of molecular oxygen, and their properties jeopardized while being transformed into transition-metal oxycarbides (TMOCs), which can affect the TMCs’ ch ...