Density functional theory of the structure of bimetallic clusters

1994 ◽  
Vol T55 ◽  
pp. 177-182 ◽  
Author(s):  
J A Alonso
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bimetallic Clusters ◽  
Functional Theory

Reactivity of the free and (5,5)-carbon nanotube-supported AuPt bimetallic clusters towards O2 activation: a theoretical study

2015 ◽  
Vol 17 (5) ◽  
pp. 3659-3672 ◽  
Author(s):  
Fazel Shojaei ◽  
Masoumeh Mousavi ◽  
Fariba Nazari ◽  
Francesc Illas
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Bimetallic Clusters ◽  
Functional Theory ◽  
O2 Activation

Density functional theory (DFT)-based calculations were carried out to predict the geometry, energy and electronic structures of the small bimetallic AumPtn (2 ≤ m + n ≤ 4) clusters deposited on a single-wall (5,5)-carbon nanotube (CNT).

The reactivity of CO on bimetallic Ni3M clusters (M = Sc, Ti, V, Cr, Mn, Fe, Co, Cu, Rh, Ru, Ag, Pd and Pt) by density functional theory

2019 ◽  
Vol 43 (28) ◽  
pp. 11363-11373 ◽  
Author(s):  
Ghanashyam Roy ◽  
Asoke Prasun Chattopadhyay
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bimetallic Clusters ◽  
Functional Theory

Surface C and O overlap with bimetallic clusters in σ, π and δ-type bonding; for example, C is a σ-donor at −15.23 eV and a π-donor at −9.29 eV, and O is a δ-acceptor at −7.76 eV in Ni3Fe clusters.

Stability of small Ni–Ti bimetallic clusters studied by density functional theory

2010 ◽  
Vol 19 (4) ◽  
pp. 043102 ◽  
Author(s):  
Chen Zhen-Gang ◽  
Xie Zun ◽  
Li You-Cheng ◽  
Ma Qing-Min ◽  
Liu Ying
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bimetallic Clusters ◽  
Functional Theory

Catalytic reduction of SO2 by CO over Au4Pt2(CO)n and Au6Pt(CO)n clusters: a first-principles study

2017 ◽  
Vol 19 (43) ◽  
pp. 29278-29286 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei ◽  
Da-Yin Hua
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Catalytic Properties ◽  
Catalytic Reduction ◽  
Density Functional Theory Calculations ◽  
Bimetallic Clusters ◽  
Functional Theory ◽  
First Principles Study ◽  
Gold Platinum

The catalytic properties of the magic gold–platinum bimetallic clusters (Au4Pt2 and Au6Pt) for the reduction of SO2 by CO, without or with preadsorbing CO molecules, are investigated using density functional theory calculations.

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