A mechanistic periodic DFT study of CH, CO, and OH dissociations in methanol: M-doped carbon nanotubes (M=Pt, B, Al, N, P) versus Pt(100), Pt(110) and Pt(111) surfaces

2021 ◽  
Vol 512 ◽  
pp. 111781
Author(s):  
R. Behjatmanesh-Ardakani ◽  
E.M. Bahalkeh ◽  
V. Moeini
Keyword(s):  
Carbon Nanotubes ◽  
Dft Study ◽  
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 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

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

Dispersion and stability study of carbon nanotubes in pH and temperature responsive polymeric matrix: Experiment and dispersion-corrected DFT study

2018 ◽  
Vol 17 ◽  
pp. 187-193 ◽  
Author(s):  
Sandeep Pandey ◽  
S.R.V. Siva Prasanna ◽  
Manoj Karakoti ◽  
Chetna Tewari ◽  
Boddepalli SanthiBhushan ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Stability Study ◽  
Polymeric Matrix ◽  
Dft Study ◽  
Temperature Responsive
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