NH3 and H2S adsorption on Au3Pt3 cluster studied by a first principles calculation

2010-07-01
Akturk, Olcay Uzengi
Tomak, Mehmet
The equilibrium atomic structures of the Au3Pt3 cluster and NH3, H2S molecules are determined by Density Functional Theory calculations. The adsorption of NH3 and H2S molecules on Au3Pt3 cluster is then studied. The energy levels and the corresponding charge densities, adsorption energies, charge transfer and magnetization are calculated for different adsorption sites. We find that the adsorption generally modifies the structure of the Au3Pt3 cluster and the adsorbate. There exists strong interaction between Pt and N atoms. We observe that H2S dissociate at a specific site for the local density approximation (LDA) and one of the H atoms binds to Pt. In general, there is charge transfer from the molecules NH3 and H2S to Au3Pt3 cluster, for almost all adsorption sites. This makes the Au3Pt3 cluster semiconducting.
THIN SOLID FILMS

Suggestions

Au-8 cluster adsorption on Si(100):2 x 1 asymmetric surface studied by a first principles calculation
Akturk, Olcay Uzengi; Tomak, Mehmet (Elsevier BV, 2010-04-02)
In this work, we investigate the adsorption of Au-8 cluster onto H-terminated Si(100):2 x 1 asymmetric surface by density functional theory within local density and generalized gradient approximations. We study the site-dependent shape of Au-8 cluster, adsorption energies, band structures and the corresponding charge distribution. We show that the electronic properties of the cluster and substrate complex change with the location of the cluster on the surface.
Electrochemical polymerization of 9-fluorenecarboxylic acid and its electrochromic device application
Bezgin, Buket; CİHANER, ATİLLA; Önal, Ahmet Muhtar (Elsevier BV, 2008-09-01)
Poly(9-fluorenecarboxylic acid) (PFCA) was synthesized by electrochemical oxidation of 9-fluorenecarboxylic acid (FCA) using a mixture of nitromethane and boron trifluoride diethyl etherate as the solvent and tetrabutylammonium tetrafluoroborate as the supporting electrolyte. An insoluble and conducting brownish-orange film was deposited on the electrode surface, both during repetitive cycling and constant potential electrolysis at 1.15 V. Characterization of the polymer film has been carried out using Four...
Adsorption and dissociation of PH3 on SiGe(100) (2x1) surface
Turkmenoglu, Mustafa; Katırcıoğlu, Şenay (World Scientific Pub Co Pte Lt, 2008-06-01)
The most stable structures for the adsorption and dissociation of phosphine (PH3) on SiGe(100) (2 x 1) surface have been investigated by relative total energy calculations based on density functional theory. According to the optimization calculations, PH3 is adsorbed on the Si (down) and Ge (down) site of the Ge-Si and Ge-Ge dimers on SiGe surface, respectively. The PH2 and H products have been found to be thermodynamically favored in the dissociation path of PH3 on SiGe surface when the system is thermally...
Voltammetric and drift spectroscopy investigation in dithiophosphinate-chalcopyrite system
Guler, T; Hicyilmaz, C; Gokagac, G; Ekmekci, Z (Elsevier BV, 2004-11-01)
The mechanism of dithiophosphinate (DTPI) adsorption on chalcopyrite was investigated by diffuse reflectance Fourier transformation (DRIFT) spectroscopy and by cyclic voltammetry (CV) at various pHs. CV experiments showed that the redox reactions occurred at a certain degree of irreversibility on the chalcopyrite surface in the absence of a collector due to preferential dissolution of iron ions in slightly acid solution and irreversible surface coverage by iron oxyhydroxides in neutral and alkaline solution...
Magnetically separable rhodium nanoparticles as catalysts for releasing hydrogen from the hydrolysis of ammonia borane
Tonbul, Yalcin; Akbayrak, Serdar; Özkar, Saim (Elsevier BV, 2019-10-01)
Magnetically separable catalysts attract considerable attention in catalysis due to their facile separation from the reaction medium. This propensity is crucial for efficient multiple use of precious noble metal nanoparticles in catalysis. In fact, the isolation of catalysts from the reaction medium by filtration and washing results usually in the loss of huge amount of activity in the subsequent run of catalysis. Although many transition metal nanoparticle catalysts have been reported for the H-2 generatio...
Citation Formats
O. U. Akturk and M. Tomak, “NH3 and H2S adsorption on Au3Pt3 cluster studied by a first principles calculation,” THIN SOLID FILMS, pp. 5195–5203, 2010, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/48841.