Formation of CO2− Radical Anions from CO2 Adsorption on an Electron-Rich MgO Surface: A Combined ab Initio and Pulse EPR Study

2008 ◽  
Vol 112 (49) ◽  
pp. 19568-19576 ◽  
Author(s):  
Gloria Preda ◽  
Gianfranco Pacchioni ◽  
Mario Chiesa ◽  
Elio Giamello
Keyword(s):  
Ab Initio ◽  
Co2 Adsorption ◽  
Radical Anions ◽  
Pulse Epr ◽  
Mgo Surface

Reactivity of (H+)(e−) color centers at the MgO surface: formation of O2− and N2− radical anions

2003 ◽  
Vol 542 (3) ◽  
pp. 293-306 ◽  
Author(s):  
Davide Ricci ◽  
Gianfranco Pacchioni ◽  
Peter V Sushko ◽  
Alexander L Shluger
Keyword(s):  
Color Centers ◽  
Radical Anions ◽  
Surface Formation ◽  
Mgo Surface

scholarly journals Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal–Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)

2015 ◽  
Vol 119 (28) ◽  
pp. 16058-16071 ◽  
Author(s):  
Emmanuel Haldoupis ◽  
Joshua Borycz ◽  
Huiliang Shi ◽  
Konstantinos D. Vogiatzis ◽  
Peng Bai ◽  
...  
Keyword(s):  
Ab Initio ◽  
Co2 Adsorption ◽  
Force Fields ◽  
Metal Organic Frameworks ◽  
Metal Organic

Understanding CO2 Adsorption in CuBTC MOF: Comparing Combined DFT–ab Initio Calculations with Microcalorimetry Experiments

2011 ◽  
Vol 115 (36) ◽  
pp. 17925-17933 ◽  
Author(s):  
Lukáš Grajciar ◽  
Andrew D. Wiersum ◽  
Philip L. Llewellyn ◽  
Jong-San Chang ◽  
Petr Nachtigall
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Co2 Adsorption
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