scholarly journals Water Adsorption on AnO2 {111}, {110}, and {100} Surfaces (An = U and Pu): A Density Functional Theory + U Study

2017 ◽  
Vol 121 (3) ◽  
pp. 1675-1682 ◽  
Author(s):  
Bengt E. Tegner ◽  
Marco Molinari ◽  
Andrew Kerridge ◽  
Stephen C. Parker ◽  
Nikolas Kaltsoyannis
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Water Adsorption ◽  
Theory U ◽  
Functional Theory

scholarly journals Adsorption and dissociation behavior of H2 on PuH2 (100), (110) and (111) surfaces: a density functional theory+U study

RSC Advances ◽  
2020 ◽  
Vol 10 (33) ◽  
pp. 19576-19586
Author(s):  
Wenhua Luo ◽  
Lei Wan ◽  
Gan Li ◽  
Tao Gao
Keyword(s):  
Density Functional Theory ◽  
Coulomb Interaction ◽  
Density Functional ◽  
Theory U ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Adsorption And Dissociation

The density functional theory (DFT) and DFT plus correction for on-site Coulomb interaction (DFT+U) method were performed to investigate the adsorption and dissociation of H2 on PuH2 (100), (110) and (111) surfaces.

scholarly journals Crystal Structures, Surface Stability, and Water Adsorption Energies of La-Bastnäsite via Density Functional Theory and Experimental Studies

2016 ◽  
Vol 120 (30) ◽  
pp. 16767-16781 ◽  
Author(s):  
Sriram Goverapet Srinivasan ◽  
Radha Shivaramaiah ◽  
Paul R. C. Kent ◽  
Andrew G. Stack ◽  
Alexandra Navrotsky ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Crystal Structures ◽  
Density Functional ◽  
Water Adsorption ◽  
Experimental Studies ◽  
Functional Theory ◽  
Surface Stability ◽  
Adsorption Energies
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