Al12X (X = Ni, Pd, Pt, Ti, and Zr) Clusters: Promising Low-Cost and High-Activity Catalysts for CO Oxidation
L Guo, X Zhang - The Journal of Physical Chemistry C, 2014 - ACS Publications
CO oxidation on the surface of various Al12X (X= Ni, Pd, Pt, Ti, and Zr) clusters is
investigated by density functional theory (DFT) calculations. The molecular structures and …
investigated by density functional theory (DFT) calculations. The molecular structures and …
Density functional theory study of CO oxidation by O2 on Aun (n= 11, 13 and 14) clusters as catalysis: From a comparative review
X Cheng, F Li, C Wang - Computational and Theoretical Chemistry, 2016 - Elsevier
The CO oxidation mechanisms on the selected planar and spatial Au 11, Au 13 and Au 14
clusters were investigated systematically with G09 program package. Carbon monoxide …
clusters were investigated systematically with G09 program package. Carbon monoxide …
Theoretical study of CO catalytic oxidation on free and defective graphene-supported Au–Pd bimetallic clusters
In this work, CO adsorption and oxidation on free and defective graphene-supported
AumPdn (m+ n= 13) clusters with either icosahedral (ICO) or truncated octahedral (TO) …
AumPdn (m+ n= 13) clusters with either icosahedral (ICO) or truncated octahedral (TO) …
DFT studies on Pt3M (M= Pt, Ni, Mo, Ru, Pd, Rh) clusters for CO oxidation
X Lian, W Guo, F Liu, Y Yang, P Xiao, Y Zhang… - Computational Materials …, 2015 - Elsevier
The reaction mechanism of CO oxidation catalyzed by several Pt 3 M (M= Pt, Ni, Mo, Ru, Pd,
Rh) clusters has been investigated with density functional theory calculations in the present …
Rh) clusters has been investigated with density functional theory calculations in the present …
Insights into oxygen activation on metal clusters for catalyst design
The activation mechanism of O2 molecules plays a vital role in the development of catalysts
for aerobic oxidation reactions. To gain insights into the activation mechanism of O2, square …
for aerobic oxidation reactions. To gain insights into the activation mechanism of O2, square …
Theoretical Calculations on the Oxidation of CO on Au55, Ag13Au42, Au13Ag42, and Ag55 Clusters of Nanometer Size
HJ Li, JJ Ho - The Journal of Physical Chemistry C, 2012 - ACS Publications
Using density-functional theory (DFT), we investigated the oxidation of CO on Au55,
Ag13Au42, Au13Ag42, and Ag55 metal clusters of nm size. The structures of oxidation …
Ag13Au42, Au13Ag42, and Ag55 metal clusters of nm size. The structures of oxidation …
Enhanced catalytic CO oxidation by Cu13-mNim (m= 0, 1, 13) clusters at ambient temperatures with more active sites and distinct mechanistic pathways
TT Li, C He, WX Zhang, M Cheng - Applied Surface Science, 2019 - Elsevier
Nowadays, developing highly efficient, stable and low cost catalysts is generally considered
to be the key to solve the drastically increasing of carbon monoxide (CO) emission. In this …
to be the key to solve the drastically increasing of carbon monoxide (CO) emission. In this …
Catalytic Activities of Au6, , and Clusters for CO oxidation: A density functional study
S Baishya, RC Deka - International Journal of Quantum …, 2014 - Wiley Online Library
We have studied the CO oxidation over neutral, anionic, and cationic gold hexamer clusters
using density functional theory which elucidates the effect of cluster charge state on the …
using density functional theory which elucidates the effect of cluster charge state on the …
Theoretical study of CO adsorption and oxidation on the gold–palladium bimetal clusters
Density functional theory (DFT) calculations are performed to investigate CO and O 2
adsorption as well as CO oxidation on the Au m Pd n (m+ n= 2–6) bimetallic clusters. It is …
adsorption as well as CO oxidation on the Au m Pd n (m+ n= 2–6) bimetallic clusters. It is …
Distinctions between supported Au and Pt catalysts for CO oxidation: insights from DFT study
Q Cai, X Wang, J Wang - The Journal of Physical Chemistry C, 2013 - ACS Publications
Distinctions between supported Au and Pt catalysts on TiO2 (110) for CO oxidation have
been investigated by means of density functional theory calculations. Our study shows that …
been investigated by means of density functional theory calculations. Our study shows that …