Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Leslie Lissette Alfonso Tobón"'
Publikováno v:
Applied Surface Science. 465:715-723
A systematic theoretical study of the adsorption of H3AsO3 and H3AsO4 acids on Fe nanoparticles was carried out using the Density Functional Theory (DFT). Different sizes of zero-valent iron particles and also the two most stable surfaces of Fe, (1 1
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::77675c7bf873b5ae3476e9d3ae12cf60
https://doi.org/10.1016/j.apsusc.2018.09.199
https://doi.org/10.1016/j.apsusc.2018.09.199
Publikováno v:
Theoretical Chemistry Accounts. 140
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 were studied as adsorbent subs
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::82b18af0c8121cf50b074022556cc3ba
https://doi.org/10.1007/s00214-021-02767-4
https://doi.org/10.1007/s00214-021-02767-4
The potential capacities of bimetallic nanoclusters, constituted by Fe doped with metal atoms of Cu, Ni and Pd, for the H3AsO3 adsorption and reduction, were studied by density functional theory calculations. Both the pure Fe nanocluster and the one
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c7a2069218ad1687d03b77c8ee4ef2d4
https://link.springer.com/article/10.1007/s10450-019-00177-4
https://link.springer.com/article/10.1007/s10450-019-00177-4
