In this work, we show using density functional theory calculations that controlling the spin state of surface magnetic metals has a substantial effect on their chemical properties. For range adsorbates, adsorption energy is shown to be stronger non-spin polarized surfaces than ground surfaces. This true for Fe, Co, and Ni surfaces, result same three commonly used exchange–correlation functional...

We present the result of a fragment-based energy decomposition analysis on some molecule-surface interactions. The analysis allows us to quantify the Pauli repulsion, its relief, and the attractive orbital interaction energy. In a metal, the existence of incompletely occupied energy bands causes significant relief of the Pauli repulsion due to escape of antibonding electrons to unoccupied state...

The chemisorption of various atoms (C, N, O, Cl) and molecular fragments (OH, NH, CH, NH2, CH2) on the Ag(111) surface has been studied by employing the embedded cluster and multireference singleand double-excitation configuration interaction (MRD-CI) methods. Ground and excited states of the cluster–adsorbate systems have been computed and molecular orbitals (MOs) as well as electronic charge ...

Raman spectroscopy and Raman imaging were used to examine several types of carbon electrode materials, including glassy carbon (GC) and highly ordered pyrolytic graphite (HOPG). Variations in the intensity ratio of the D and E2g Raman bands across the carbon surface indicated varying carbon microstructure. The D/E2g ratio for polished GC and pyrolytic graphite edge (PG) was relatively constant,...

Free iron is one of the major analytical items for soil basic properties. It is also an important indicator for understanding the genesis of soil, soil classification, and soil distribution behavior. In this study, an alternative analytical method (chemisorption) based on thermodynamic knowledge was proposed for measurement of total free iron oxides in soils. Several representative soil samples...

The surface functionalization of inorganic nanostructures is an effective approach for enriching the potential applications of existing nanomaterials. Inorganic nanotubes attract great research interest due to their one-dimensional structure and reactive surfaces. In this review paper, recent developments in surface functionalization of an aluminosilicate nanotube, "imogolite", are introduced. ...

The NO chemisorption dynamics on ordered multilayer iron phthalocyanine (FePc) and quasiamorphous multilayer tetra-t-butyl FePc (ttbu-FePc) films on a Au(111) substrate was investigated using the King and Wells reflection technique. The NO zero coverage or initial sticking probabilities (S(0)) were measured as a function of sample temperature (T(s)) and beam energy (E(i)). The experimental resu...

The effect of the formation of ensembles of chiral templates on the enantioselectivity of model heterogeneous catalysts is studied theoretically in the framework of a cooperative sequential adsorption model. Analytical solutions are presented for random adsorption onto a chirally templated surface which indicate that the surface exhibits a maximum enantioselectivity of ;2.5, in agreement with r...

isotherm equation is one of the important scientific bases for adsorbent selection. there are different isotherms that do not account for an adsorbate, different chemisorption geometries on the nanoporous surface. it is interesting to introduce a general isotherm, which considers different chemisorption geometries of an adsorbate on nanoporous surfaces. in this study, an isotherm for non-dissoci...