Delimiting the boron influence on the adsorptive properties of water and •OH radicals on H-terminated Boron Doped Diamond catalysts: A Density Functional Theory analysis

Raciel Jaimes, Jorge Vazquez-Arenas ⁎,1, Ignacio González, Marcelo Galván

Motivated for the success of Boron Doped Diamond (BDD) in electrocatalysis, where water and hydroxyl radical interactions play an overriding role on surface reactivity, this study presents a Density Functional Theory (DFT) analysis intended to correlate its structure and reactivity. H-terminated periodic surf...

https://doi.org/10.1016/j.susc.2016.04.018

Sensing polarization effects through the analysis of the effective C6 dispersion coefficients in NaCl solutions

Alfredo Guevara-García, Joel Ireta y Marcelo Galván

Density functional theory based ab initio molecular dynamics is used to obtain microscopic details of the interactions in sodium chloride solutions. By following the changes in the atomic C6 coefficients under the Tkatchenko-Scheffler's scheme, we were able to identify two different coordination situation...

https://doi.org/10.1063/1.4905125

DFT study of adsorption of the corrosion inhibitor 2-mercaptoiidazole onto Fe(100) surface.

Juan Radilla, Guillermo E. Negrón-Silva, Manuel Palomar-Pardavé, Mario Romero-Romo y Marcelo Galván

The adsorption of benzotriazole, an outstanding corrosion inhibitor, was characterized on Cu2O surfaces using density functional theory (DFT) calculations. Cu2O surfaces contain two distinct Cu sites: coordinatively saturated (CSA) and coordinatively unsaturated (CUS). The following surfaces were considered: ...

https://doi.org/10.1016/j.electacta.2013.08.151

Experimental and Theoretical Analysis Accounting for Differences of Pyrite and Chalcopyrite Oxidative Behaviors for ProspectiveEnvironmental and Bioleaching Applications

René H. Lara, Jorge Vazquez-Arenas, Guadalupe Ramos-Sanchez, Marcelo Galvan, and Luis Lartundo-Rojas

The oxidative processes of pyrite (FeS2) and chalcopyrite (CuFeS2) of interest for bioleaching and/or bioremediation applications are evaluated in growing medium conditions to account for differences in their reactions mechanisms proposed with chemical and electrochemical analysis, and their electronic struct...

https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b05149