scholarly journals Acetylene and Ethylene Adsorption on a β-Mo2C(100) Surface: A Periodic DFT Study on the Role of C- and Mo-Terminations for Bonding and Hydrogenation Reactions

2017 ◽  
Vol 121 (36) ◽  
pp. 19786-19795 ◽  
Author(s):  
Carlos Jimenez-Orozco ◽  
Elizabeth Florez ◽  
Andres Moreno ◽  
Ping Liu ◽  
José A. Rodriguez
Keyword(s):  
Dft Study ◽  
Ethylene Adsorption ◽  
Hydrogenation Reactions ◽  
Periodic Dft

Role of the Si–Si bond stability in the first stages of Ti diffusion on a Si(111) 2×1 surface. A periodic DFT study

2013 ◽  
Vol 273 ◽  
pp. 496-501 ◽  
Author(s):  
Rafael Añez ◽  
Anibal Sierraalta ◽  
Miguel A. San-Miguel ◽  
Javier Fdez. Sanz
Keyword(s):  
Dft Study ◽  
Bond Stability ◽  
Periodic Dft

Understanding the Reactivity and Basicity of Zeolites: A Periodic DFT Study of the Disproportionation of N2O4 on Alkali-Cation-Exchanged Zeolite Y

2008 ◽  
Vol 14 (17) ◽  
pp. 5168-5177 ◽  
Author(s):  
Pierre Mignon ◽  
Evgeny A. Pidko ◽  
Rutger A. Van Santen ◽  
Paul Geerlings ◽  
Robert A. Schoonheydt
Keyword(s):  
Zeolite Y ◽  
Alkali Cation ◽  
Dft Study ◽  
Periodic Dft

scholarly journals Periodic DFT Study of the Thermodynamic Properties and Stability of Schoepite and Metaschoepite Mineral Phases

2018 ◽  
Vol 3 (1) ◽  
pp. 17-28 ◽  
Author(s):  
Francisco Colmenero ◽  
Ana María Fernández ◽  
Joaquín Cobos ◽  
Vicente Timón
Keyword(s):  
Thermodynamic Properties ◽  
Dft Study ◽  
Mineral Phases ◽  
Periodic Dft

Formation of Ag2, Au2 and AgAu particles on MgO(100): DFT study on the role of support-induced charge transfer in metal–metal interactions

2009 ◽  
Vol 255 (16) ◽  
pp. 7380-7384 ◽  
Author(s):  
Silvia A. Fuente ◽  
Patricia G. Belelli ◽  
María M. Branda ◽  
Ricardo M. Ferullo ◽  
Norberto J. Castellani
Keyword(s):  
Charge Transfer ◽  
Dft Study ◽  
Metal Interactions ◽  
Metal Metal ◽  
Induced Charge
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