THEORETICAL STUDY OF NITROGEN MONOXIDE ADSORPTION ON RHODIUM CLUSTERS AT DIFFERENT SITES

2008 ◽  
Vol 07 (04) ◽  
pp. 669-679 ◽  
Author(s):  
JIAN CHEN ◽  
KAI TAN ◽  
MENG-HAI LIN
Keyword(s):  
Density Functional ◽  
Nitrogen Monoxide ◽  
Density Functional Theory Calculations ◽  
Frontier Orbitals ◽  
Functional Theory ◽  
Orbital Interactions ◽  
Adsorption Sites ◽  
Rhodium Clusters ◽  
Adsorption Of Nitrogen ◽  
Back Donation

The adsorption of nitrogen monoxide NO with charged and neutral [Formula: see text] clusters at atop, bridge, and threefold hollow sites had been investigated by density functional theory calculations. The results showed that rhodium clusters had strong orbital interactions with NO and formed the complex [ Rh n NO ]-/0/+. The stretching vibrational frequencies of the N–O bonds changed with the different adsorption sites and clusters sizes. The interactions between rhodium clusters and NO molecular could be described through the donation and back-donation of their frontier orbitals. The more back donation from Rh to NO , the weaker the N–O bonds, exhibiting that the lengthening of the N–O bond length and the lowering of its vibrational frequency. In general, the donation and back-donation interactions followed the tendencies: anionic > neutral > cationic, big size > small size, threefold hollow site > bridge site > atop site.

FIRST-PRINCIPLES STUDY OF ADSORPTION OF CN ON Cu(111)

2007 ◽  
Vol 06 (03) ◽  
pp. 523-529 ◽  
Author(s):  
WENZHEN LAI ◽  
HONG RAN ◽  
DAIQIAN XIE
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Stationary Points ◽  
Plane Wave Expansion ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Adsorption Sites ◽  
Parallel Mode ◽  
Pseudo Potential

The adsorption of CN on Cu (111) has been investigated using density functional theory calculations based on plane-wave expansion and pseudo-potential treatment. Calculations within the generalized gradient approximation predicted a preference for CN in the fcc C -down site. No stationary points corresponding to pure parallel mode were found. But the tilted mode was found to be achievable. The calculated vibrational frequencies of CN were used to correctly discriminate between the adsorption sites.

Computational Study of Organometallic Structures for Hydrogen Storage, Effects of Ligands

2009 ◽  
Vol 5 ◽  
pp. 113-119 ◽  
Author(s):  
Arturo I. Martinez
Keyword(s):  
Hydrogen Storage ◽  
Density Functional ◽  
Storage Capacity ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Hydrogen Storage Capacity ◽  
Functional Theory ◽  
Antibonding State ◽  
Storage Effects ◽  
Back Donation

Density functional theory calculations of hydrogen storage capacity for different organometallic structures have been carried out. Complexes involving Sc, Ti and V bound to C4H4, C5H5, C5F5 and B3N3H6 molecules have been considered, and all present a hydrogen storage capability limited by the 18-electron rule. In order to stabilize the complexes, which the 18-electron rule is not completed, additional ligands are considered, namely -H, -CH3, -NH2, -OH and -F. These ligands affect the H2-metal bond; particularly the back donation effect from the metal atom to the * antibonding state of H2 and then its H2 storage capacity.

Impact of linker functionalization on the adsorption of nitrogen-containing compounds in HKUST-1

2020 ◽  
Vol 49 (36) ◽  
pp. 12610-12621 ◽  
Author(s):  
Shibiao Zong ◽  
Simin Huang ◽  
Xue-Rong Shi ◽  
Chunyan Sun ◽  
Shusheng Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Adsorption Of Nitrogen ◽  
Periodic Models ◽  
Nitrogen Containing Compounds

van der Waals density functional theory calculations are applied to investigate the adsorption of NO, NO2, NH3, C5H5N, C4H5N, and C4H4O on pristine and five X-functionalized HKUST-1 (X = CH3, CH3O, NH2, NO2, and Br) by employing periodic models.

Germanium Adsorption on SrTiO3 (001) 2×1 Surface: A Density Functional Theory Study

2012 ◽  
Vol 463-464 ◽  
pp. 484-488
Author(s):  
Jun Jie Wang ◽  
Isabelle Lefebvre
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Lattice Parameter ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Adsorption Sites ◽  
Site Selectivity ◽  
Threading Defects

Integrating germanium on Si is one of the major challenges of epitaxial growth and presents important applicative interest. Recently, SrTiO3 was adopted as a buffer layer to accommodate the mismatch between Ge and Si. Germanium can take its bulk lattice parameter as soon as the growth begins without threading defects on SrTiO3 surface. However, the details of Ge adsorption on SrTiO3 surface are not clear. In present work, the electronic structures of Ge deposited on the SrTiO3 (001) 2×1 Double Layer (DL) TiO2 surfaces were investigated by means of density functional theory calculations. Several stable adsorption sites are identified. It is found that the germanium adsorption shows site selectivity and causes noticeable surface distortion. The charge transfer from germanium atom to surface contributes to the formation of strong Ge-O bondings and surface metallization.

A DFT Study of CO and NO Adsorptions on AlN-, AlP-, and ZnO-doped Graphene Nanosheets

2016 ◽  
Vol 230 (2) ◽  
Author(s):  
Niwat Promthong ◽  
Nadtanet Nunthaboot ◽  
Wanno Banchob
Keyword(s):  
Density Functional ◽  
Gas Adsorption ◽  
Graphene Nanosheets ◽  
Nitrogen Monoxide ◽  
Density Functional Theory Calculations ◽  
Pristine Graphene ◽  
Functional Theory ◽  
Co Doping ◽  
Doped Graphene ◽  
Co Doped

AbstractDensity functional theory calculations were performed to investigate the adsorption abilities of carbon monoxide (CO) and nitrogen monoxide (NO) gas molecules onto pristine graphene nanosheet (GNS), and AlN-, AlP-, and ZnO-doped GNSs. The co-doping of AlN, AlP, and ZnO onto GNS can improve the CO and NO adsorption abilities of GNS. The gas adsorption abilities on the pristine and co-doped GNSs were determined to be, in decreasing order: ZnO-GNS ∼ AlP-GNS > AlN-GNS > pristine GNSs and AlP-GNS > AlN-GNS > ZnO-GNS > pristine GNSs for the adsorptions of CO and NO, respectively. These newly developed co-doped GNSs could be candidates for CO and NO gas storages. The adsorption geometries, adsorption energies, density of states, and charge transfers were also reported.

A DFT+U study of the catalytic degradation of 1,2-dichloroethane over CeO2

2018 ◽  
Vol 20 (8) ◽  
pp. 5856-5864 ◽  
Author(s):  
Li-Li Yin ◽  
Guanzhong Lu ◽  
Xue-Qing Gong
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Density Functional Theory Calculations ◽  
Catalytic Degradation ◽  
Bond Breaking ◽  
Surface Oxygen ◽  
Coulomb Interactions ◽  
Functional Theory ◽  
Adsorption Sites

The catalytic degradation of 1,2-dichloroethane (DCE) at CeO2(111) have been investigated by periodic density functional theory calculations corrected by on-site Coulomb interactions, and the surface oxygen vacancies were found to be important by providing the adsorption sites as well as charge transfer to favor the C–Cl bond breaking.

scholarly journals Molecular Structure Studies on Allyl Sulfonamides: Synthesis, Theoretical Treatment and Evaluation of Biological Activity

2021 ◽  
Author(s):  
Anderson Rabello ◽  
Mayura Rubinger ◽  
Rafael Souza ◽  
Silvana Guilardi ◽  
Guilherme de Lima ◽  
...  
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Hirshfeld Surface ◽  
Theoretical Treatment ◽  
X Ray Diffraction ◽  
Frontier Orbitals ◽  
Functional Theory ◽  
X Ray ◽  
Lowest Unoccupied Molecular Orbitals ◽  
Insight Into

Two series of allyl sulfonamides, prepared from Morita-Baylis-Hillman adducts and primary aromatic sulfonamides, were fully characterized. The Z configuration for the products derived from 2-[hydroxy(phenyl)methyl]acrylonitrile (1) and E configuration for those derived from methyl 2-[hydroxy(phenyl)methyl]acrylate (2) were confirmed by X-ray diffraction for one compound of each series (1e, 2f). Density functional theory calculations for all allyl sulfonamides agreed with the X-ray crystallographic data. X-ray diffraction studies indicate that these compounds form dimers in their crystal structures. Fingerprint plots show that compound 1e is stabilized by H⋯H, C⋯H/H⋯C, O⋯H/H⋯O and N⋯H/H⋯N interactions, while the compound 2f has no N⋯H/H⋯N contacts. Hirshfeld surface analyses were performed to gain insight into the behavior of these interactions. Calculated frontier orbitals showed that their highest occupied and lowest unoccupied molecular orbitals are antibonding orbitals. The allyl sulfonamides 1e and 2f are among the most active compounds in each series, inhibiting approximately 60% of the mycelial growth of Botrytis cinerea at 3 mmol L-1.

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