Effect of Adsorption Site, Size, and Composition of Pt/Au Bimetallic Clusters on the CO Frequency:  A Density Functional Theory Study

2006 ◽  
Vol 110 (51) ◽  
pp. 14036-14042 ◽  
Author(s):  
Mark M. Sadek ◽  
Lichang Wang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Site ◽  
Bimetallic Clusters ◽  
Density Functional Theory Study ◽  
Functional Theory

CO2 dissociation over PtxNi4−x bimetallic clusters with and without hydrogen sources: A density functional theory study

2016 ◽  
Vol 16 ◽  
pp. 431-441 ◽  
Author(s):  
Juntian Niu ◽  
Jingyu Ran ◽  
Zhiliang Ou ◽  
Xuesen Du ◽  
Ruirui Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bimetallic Clusters ◽  
Density Functional Theory Study ◽  
Functional Theory

Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe–2S] Systems

2019 ◽  
Vol 123 (18) ◽  
pp. 11899-11907 ◽  
Author(s):  
Davide Presti ◽  
Samuel J. Stoneburner ◽  
Donald G. Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bimetallic Clusters ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Active Space ◽  
Pair Density

Density functional theory study of adsorption of OOH on Pt-based bimetallic clusters alloyed with Cr, Co, and Ni

2005 ◽  
Vol 410 (4-6) ◽  
pp. 275-281 ◽  
Author(s):  
J.M. Seminario ◽  
L.A. Agapito ◽  
L. Yan ◽  
P.B. Balbuena
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bimetallic Clusters ◽  
Density Functional Theory Study ◽  
Functional Theory

A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

2010 ◽  
Vol 31 (1) ◽  
pp. 49-55
Author(s):  
Zhanhong CHEN ◽  
Kaining DING ◽  
Xianglan XU ◽  
Junqian LI
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

2017 ◽  
Vol 121 (49) ◽  
pp. 27445-27452 ◽  
Author(s):  
Yusuke Nanba ◽  
Takayoshi Ishimoto ◽  
Michihisa Koyama
Keyword(s):  
Density Functional Theory ◽  
Structural Stability ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Ruthenium Nanoparticles ◽  
Functional Theory
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