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List of works by Nelson Y Dzade

A DFT+U investigation of hydrogen adsorption on the LaFeO3(010) surface

scientific article published on 28 February 2017

A density functional theory study of arsenic immobilization by the Al(III)-modified zeolite clinoptilolite

scientific article published on 7 April 2016

Ab initio investigation of O2 adsorption on Ca-doped LaMnO3 cathodes in solid oxide fuel cells

scientific article published in 2018

Activation and dissociation of CO2 on the (001), (011), and (111) surfaces of mackinawite (FeS): A dispersion-corrected DFT study.

scientific article published in September 2015

Adsorption and Desulfurization Mechanism of Thiophene on Layered FeS(001), (011), and (111) Surfaces: A Dispersion-Corrected Density Functional Theory Study

scientific article published on 28 November 2017

Adsorption of methylamine on mackinawite (FES) surfaces: a density functional theory study

scientific article published on 01 September 2013

CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study.

scientific article published on 18 July 2017

DFT + U Study of the Adsorption and Dissociation of Water on Clean, Defective, and Oxygen-Covered U3Si2{001}, {110}, and {111} Surfaces

scientific article published on 11 July 2019

DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS)

scientific article published on 7 May 2016

Density functional theory characterization of the structures of H3AsO3 and H3AsO4 adsorption complexes on ferrihydrite

scientific article published in 2018

Enhanced Field Emission Properties of Au/SnSe Nano-heterostructure: A Combined Experimental and Theoretical Investigation

scientific article published on 11 February 2020

Enhanced Photoresponse of FeS2 Films: The Role of Marcasite-Pyrite Phase Junctions

scientific article published on 15 September 2016

Enhancing the electrocatalytic activity of 2H-WS2 for hydrogen evolution via defect engineering

scientific article published in 2019

First-Principles Density Functional Theory Characterisation of the Adsorption Complexes of H3AsO3 on Cobalt Ferrite (Fe2CoO4) Surfaces

scientific article published in 2021

First-Principles Insights into the Interface Chemistry between 4-Aminothiophenol and Zinc Phosphide (Zn3P2) Nanoparticles

scientific article published on 06 January 2020

First-Principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α- and β-SrZrS3: Implications for Photovoltaic Applications

scientific article published on 21 February 2020

First-principles DFT insights into the structural, elastic, and optoelectronic properties of α and β-ZnP2: implications for photovoltaic applications

scientific article published on 19 March 2019

Influence of Inorganic Solution Components on Lithium Carbonate Crystal Growth

scientific article published on 04 November 2019

Interface Structure and Band Alignment of CZTS/CdS Heterojunction: An Experimental and First-Principles DFT Investigation

scientific article published on 05 December 2019

Oxidation behaviour of U3Si2: an experimental and first principles investigation

scientific article published on 30 January 2018

Periodic DFT+U investigation of the bulk and surface properties of marcasite (FeS2).

scientific article published on 4 October 2017

Reactivity of CO2 on the surfaces of magnetite (Fe3O4), greigite (Fe3S4) and mackinawite (FeS).

scientific article published in January 2018

Structures and Properties of As(OH)3 Adsorption Complexes on Hydrated Mackinawite (FeS) Surfaces: A DFT-D2 Study

scientific article published on 24 February 2017

Surface and shape modification of mackinawite (FeS) nanocrystals by cysteine adsorption: a first-principles DFT-D2 study.

scientific article published on 6 October 2016

The Origin of High Activity of Amorphous MoS2 in the Hydrogen Evolution Reaction

scientific article published on 08 August 2019

The surface chemistry of NO(x) on mackinawite (FeS) surfaces: a DFT-D2 study.

scientific article published in August 2014

Unraveling the Role of Lithium in Enhancing the Hydrogen Evolution Activity of MoS2: Intercalation versus Adsorption

scientific article published on 27 June 2019

Unravelling the early oxidation mechanism of zinc phosphide (Zn3P2) surfaces by adsorbed oxygen and water: a first-principles DFT-D3 investigation

scientific article published on 20 December 2019