Adsorption of atomic H and O on the (111) surface of Pt3Ni alloys
Article Abstract:
The determination of optimal structure and size of a cluster suitable for modeling chemical processes on the (111) surface of Pt3Ni alloys and to understand how alloying changes the electronic structure, the B3LYP flavor of density functional theory (DFT) was used to study systematically the composition and the characteristics of the Pt/Ni (111) alloys surface for clusters upto 44 atoms. It was found that the bulk structure has the atoms cubic closest packed as in bulk Pt or bulk Ni, but ordered such that each Ni has 12 bonds to Pt atoms and this structure's pattern is preferred on the (111) surface.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Competitive adsroption on wollastonite: An atomistic simulation approach
Article Abstract:
Atomistic simulation techniques are used to simulate surface and adsorption behavior of scarcely floatable wollastonite mineral in the presence of molecular and dissociated water, methanoic acid, and methylamine. The simulation verifies the usability of carboxylic acid head group as widely used collectors for wollastonite flotation and, at the same time, it predicts the use of amine head-group collectors for wollastonite, which corresponds well with our experimental findings.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Chemisorption of (CHx and C2Hy) hydrocarbons on Pt(111) clusters and surfaces from DFT studies
Article Abstract:
The study of the chemisorption of all CHx and C2Hy intermediates on the Pt(111) surface is presented by using the B3LYP flavor of density functional theory (DFT). It concluded that the net bond energy is nearly proportional to the number of C-Pt bonds with the average bond energy decreasing slightly with the number of C ligands.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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