coordination and siting of cu+ ion adsorbed into silicalite-2 porous structure: a density functional theory study
نویسندگان
چکیده
coordination of cu+ ions adsorbed on plausible sites of a silicalite-2 lattice has been investigated computationally via hybrid density functional theory method at the b3lyp/6-311+g* and b3lyp/def2-tzvp levels of theory using molecular models of the active site. the symmetrical coordination of cu+ ions to almost five oxygen atoms of the all-silica framework in six-membered ring (6mr) sites of the main channels was the most stable configuration of cu-silicalite-2 clusters. on the contrary, the metal cation was found to be most weakly bound in sites at the intersections where the metal ion was twofold coordinated. implications on the catalytic chemistry for adsorption or activation of different molecules on the exchanged sites are discussed. the average binding energy was calculated to be ~46 kcal/mol for cu/silicalite-2. although chemisorbed, the relatively weak bindings of cu+ supported some unusual reactivity of high-silica cu-doped zsm-11 catalysts in previous studies and evinced that this adsorbent can offer substantial capacities with respect to the guest molecules, e.g., in pollution abatement.
منابع مشابه
Coordination and Siting of Cu+ Ion Adsorbed into Silicalite-2 Porous Structure: A Density Functional Theory Study
Coordination of Cu+ ions adsorbed on plausible sites of a silicalite-2 lattice has been investigated computationally via hybrid density functional theory method at the B3LYP/6-311+G* and B3LYP/Def2-TZVP levels of theory using molecular models of the active site. The symmetrical coordination of Cu+ ions to almost five oxygen atoms of the all-silica framework in six-membered ring (6MR) sites of t...
متن کاملA Density Functional Theory Study of Structure of Phosphonic Acid
The molecular structure of the stable conformation of phosphonic acid in gas phase has beencomputed by employing complete geometry optimization in Density Functional Theory(DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91 that havebeen studied in two series of basis sets: D95** and 6-31+G(d,p) for hydrogen and oxygenatoms; LANL2DZ for phosphorus. Bond lengths and angle...
متن کاملElectronic properties of hydrogenated porous Graphene based nanoribbons: A density functional theory study
The structural and electronic properties of the hydrogenated porous graphene nanoribbons were studied by using density functional theory calculations. The results show that the hydrogenated porous graphene nanoribbons are energetically stable. The effects of ribbon type and ribbon width on the electronic properties of these nanoribbons were investigated. It was found that both armchair and zigz...
متن کاملa study of translation of english litrary terms into persian
چکیده هدف از پژوهش حاضر بررسی ترجمه ی واژه های تخصصی حوزه ی ادبیات به منظور کاوش در زمینه ی ترجمه پذیری آنها و نیز راهکار های به کار رفته توسط سه مترجم فارسی زبان :سیامک بابایی(1386)، سیما داد(1378)،و سعید سبزیان(1384) است. هدف دیگر این مطالعه تحقیق در مورد روش های واژه سازی به کار رفته در ارائه معادل های فارسی واژه های ادبی می باشد. در راستای این اهداف،چارچوب نظری این پژوهش راهکارهای ترجمه ار...
15 صفحه اولA Density Functional Theory Study of Boron Nitride Nano-Ribbons
The electronic and structural properties of pristine and carbon doped (C-doped) boron nitride nano-ribbons(BNNRs) have been studied employing density functional theory (DFT) calculations. Total energies, gapenergies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimizedstructures of the investigated BNNRs. The results indicated that the stability and gap ...
متن کاملDiffusion and vibration of CO molecules adsorbed on a Cu„100... surface: A periodic density functional theory study
The potential energy surface ~PES! describing the diffusion and vibration of CO molecules adsorbed on a Cu~100! surface has been calculated using density functional theory within two different generalized gradient approximations ~GGAs!, employing a slab representation of the surface. One goal of the study was to investigate the origin of the discrepancy between a recently published PES @J. Chem...
متن کاملمنابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
physical chemistry researchجلد ۵، شماره ۱، صفحات ۱۳۵-۱۵۲
میزبانی شده توسط پلتفرم ابری doprax.com
copyright © 2015-2023