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

Name: Unravelling the early oxidation mechanism of zinc phosphide (Zn 3 P 2 ) surfaces by adsorbed oxygen and water: a first-principles DFT-D3 investigation
Creator: Nelson Y. Dzade
Keywords: 010405 organic chemistry, 13. Climate action, 01040201 Electrochemistry/Electrolysis, 01040507 Chemistry/Chemical industry, 02 engineering and technology, 02100101 Nanoparticles/Emerging technologies, 021001 nanoscience & nanotechnology, 010402 general chemistry, 0210 nano-technology, 7. Clean energy

descriptionPublicationkeyboard_double_arrow_right Article , Journal 01 Jan 2020 United Kingdom Publisher:Royal Society of Chemistry (RSC)Journal:Physical Chemistry Chemical Physics, volume 22, pages 1,444-1,456 (issn: 1463-9076, eissn: 1463-9084,

Authors: Nelson Y. Dzade;

doi: 10.1039/c9cp03902c

pmid: 31859317

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

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Abstract

This work unravels the early oxidation mechanism of the (001), (101), and (110) Zn3P2 surfaces in the presence of oxygen and water, using first-principles DFT-D3 calculations.

Country

United Kingdom

Related Organizations

Cardiff University
United Kingdom
Cardiff University
United Kingdom

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