DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON ?-Cr2O3 (0001) SURFACE

DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON ?-Cr2O3 (0001) SURFACE

© 2016 World Scientific Publishing CompanyDensity functional theory (DFT) within the generalized gradient approximation (GGA) has been used to investigate possible adsorption configurations of benzoyl peroxide (BPO) molecule on the chromium oxide ((Formula presented.)-Cr2O(Formula presented.) (0001)...

Descripció completa

Guardat en:

Dades bibliogràfiques
Autor principal:	Stashans, A. (author)
Format:	article
Publicat:	2016
Matèries:	(Formula presented.)-Cr O (0001) surface 2 3
Accés en línia:	http://dspace.utpl.edu.ec/handle/123456789/18785
Etiquetes:	Afegir etiqueta Sense etiquetes, Sigues el primer a etiquetar aquest registre!

Ítems similars

DFT modelling of hydrogen sulphide adsorption on ?-Cr2O3 (0001) surface
per: Maldonado, F.
Publicat: (2016)

Structure, electronic and magnetic properties of Ca-doped chromium oxide studied by the DFT method
per: Maldonado, F.
Publicat: (2012)

Local structure, magnetic and electronic properties of N-doped alpha-Cr2O3 from the first-principles
per: Stashans, A.
Publicat: (2017)

A DF-vdW study of the CH4 adsorption on different Ni surfaces
per: García, J.
Publicat: (2017)

Ab initio calculation of chromium oxide containing Ti dopant
per: Maldonado, F.
Publicat: (2011)

Dopamine adsorption configurations on anatase (101) surface
per: Stashans, A.
Publicat: (2015)

Ethanol adsorption on SrTiO3 surfaces
per: Stashans, A.
Publicat: (2006)

Ti-doped ?-Fe2O3 by quantum-chemical modeling
per: Stashans, A.
Publicat: (2010)

Computational studies on the atomic and electronic structure of γ − Al 2O3 surfaces
per: Ayala León, María Paula
Publicat: (2022)

Electronic properties of Cr-, B-doped and codoped SrTiO3
per: Stashans, A.
Publicat: (2017)

Molecular surface interaction modeling of Poly(vinyl pyrrolidone) on Multi-walled carbon nanotubes
per: Veintimilla Carrión, Keiko Sahori
Publicat: (2023)

Density-functional theory studies on the diamond surfaces and effect of hydrogenation and surface carbon vacancies on the atomic and electronic structure
per: Narváez Adams, Roberth Mateo
Publicat: (2021)

The flexible surface revisited: Adsorbate-induced reconstruction, homocoupling, and sonogashira cross-coupling on the Au(100) surface
per: Feria Hernandez, L.
Publicat: (2017)

Exploring the molecular mechanisms of reactions at surfaces
per: Gonzalez Perez, S.
Publicat: (2017)

Geometry of dopamine adsorption on rutile (110) surface
per: Ontaneda Rojas , J.
Publicat: (2014)

Proving Surface Plasmons in Graphene Nanoribbons Organized as 2D Periodic Arrays and Potential Applications in Biosensors
per: Tene, Talia
Publicat: (2022)

Síntesis de partículas de óxido de cromo (Cr2O3) a partir de aguas residuales provenientes de la curtiembre Andaluz de la ciudad de Ambato
per: Pilco Arias, Jorge Marcelo
Publicat: (2020)

presentation
per: Araque, Wilson
Publicat: (2025)

Microstructure and optical properties of ? - Fe2 O3 containing F-centres
per: Stashans, A.
Publicat: (2010)

F-center impact on F-Center Impact on Photoelectrochemical Properties in Hematite
per: Stashans, A.
Publicat: (2009)

Simulation of iron impurity in BaTiO3 crystals
per: Stashans, A.
Publicat: (2009)

A quantum-chemical study of phosphor impurity in BaTiO3 crystal
per: Stashans, A.
Publicat: (2007)

Surface acting in the classroom affecting public ecuadorian english teachers in a Facebook Group
per: Gavilánez Congacha, Jorge Luis
Publicat: (2021)

Near surface air humidity in a megadiverse Andean mountain ecosystem of southern Ecuador and its regionalization
per: Bendix, J.
Publicat: (2011)

A Comparative Analysis for Defining the Sliding Surface and Internal Structure in an Active Landslide Using the HVSR Passive Geophysical Technique in Pujilí (Cotopaxi), Ecuador.
per: Alonso Pandavene, Olegario
Publicat: (2023)

Presentation
per: Fernandes Góes Neto, Antônio
Publicat: (2025)

Iron impurity in zircon by DFT computations
per: Stashans, A.
Publicat: (2013)

Estudio de transferencia de calor en estructuras celulares TPMS (Triply Periodic Minimal Surface) fabricadas mediante estereolitografía
per: Andrade Villacis, Brandon Leonardo
Publicat: (2022)

Adsorption dynamics of Cd2+(aq) on microwave-synthetized pristine biochar from cocoa pod husk: Green, experimental, and DFT approaches.
per: Correa Abril, Jhonny
Publicat: (2024)

DFT study of iron impurity in ZrSiO4
per: Stashans, A.
Publicat: (2013)

DFT study of chromium-doped SnO2 materials
per: Stashans, A.
Publicat: (2014)

Dosis equivalente de los operadores de medidores nucleares de densidad y humedad debida a la fuente de neutrones, usando detectores pasivos de policarbonato CR-39 TM
per: Serrano Pérez, Elsa Cristina
Publicat: (2019)

DFT calculations of tin dioxide crystals containing heavily-doped fluorine
per: Stashans, A.
Publicat: (2014)

Determinación del porcentaje de reducción de Cr+6 en agua provenientes de industria minera utilizando bambú y yuca como biofiltro
per: Pavón Jaramillo, Zorayda Soledad
Publicat: (2021)

Surface treatment in zirconia restorations to make their adhesion more reliable. Report of two clinical cases: short-term follow-up
per: Fernández Franco, Diego Andrés
Publicat: (2022)

Multilateralism in Transition: A New International Order
per: Levi Coral, Michel
Publicat: (2025)

The Realist Approach in 21st-Century International Studies
per: Pinto Kaliski, Jaime
Publicat: (2025)

Estudios de la Gestión: revista internacional de administración No. 3
per: Araque Jaramillo, Wilson
Publicat: (2018)

¨Presentation
per: Araque Jaramillo, Wilson
Publicat: (2019)

Introduction: Communication, Education and Media Pedagogies
per: Apolo-Buenaño, Diego
Publicat: (2025)