The adsorption characteristics of some toxic gas molecules (CO, SO, NO, NH 3, PH 3, CH 4,
and O 3) onto Pt n Be (n= 5, 7, 10) cluster were scrutinized using density functional theory …

Soot particulates from diesel engines cause serious environmental and health problems.
Catalytic combustion removal of soot by alkali metal oxides is one of the most promising …

SF6 acts as an insulation gas in gas-insulated switchgear (GIS), which inevitably
decomposes under partial discharge caused by insulation defects. This work is devoted to …

Using the density functional theory (DFT) simulation of the adsorption of atomic oxygen and
hydrogen on the surface of nickel and platinum nanoparticles on graphite substrates with …

In this study, we performed density functional theory (DFT) calculations to investigate
different reaction mechanisms of CO oxidation catalyzed by the Si atom embedded defective …

A systematic density functional theory (DFT) calculations are performed on pure as well as
doped Au 3 trimer clusters to study the catalytic oxidation of NO to NO 2 using the M06L …

In this work is studied the adsorption and reduction of carbon monoxide, CO, catalyzed by
neutral and charged iron clusters, through the Fe n 0,±1+ 2CO→ Fe n C 0,±1+ CO 2 (n= 4, 7) …

Systematic investigations on lowest energy NO adsorbing neutral and ionic Rhn (n= 2–8)
clusters in the gas phase are executed with an all electron relativistic method using density …

In this paper, the reaction mechanism for N 2 O with CO on the surface of Ni 5 cluster was
investigated by the B3LYP method of density functional theory (DFT). Ni atom of various …

A series of alumina-supported bimetallic AuPt catalysts was prepared by decomposition of a
double complex salt containing simultaneously gold and platinum. The decomposition was …