Adsorption of Water Molecules on the CdTe(001) Surface

Yanfa Yan; M. M. Al-Jassim

doi:10.1016/j.susc.2003.08.045

Adsorption of Water Molecules on the CdTe(001) Surface

Yanfa Yan, M. M. Al-Jassim

Materials Science

National Renewable Energy Laboratory

Research output: Contribution to journal › Article › peer-review

5 Scopus Citations

Abstract

The adsorption of water molecules on the CdTe(0 0 1) surface is studied by density-functional total-energy calculations within the generalized gradient approximation. We find that water is adsorbed molecularly on Cd atoms, and dissociative adsorption is energetically unfavorable. We also find that the formation of Cd and Te vacancies on the surface and electron and hole doping do not alter significantly the adsorption behavior of water molecules on the CdTe(0 0 1) surface.

Original language	American English
Pages (from-to)	34-40
Number of pages	7
Journal	Surface Science
Volume	545
Issue number	1-2
DOIs	https://doi.org/10.1016/j.susc.2003.08.045 https://doi.org/10.1016/j.susc.2003.08.045
State	Published - 1 Nov 2003

NREL Publication Number

NREL/JA-520-34315

Keywords

Density functional calculations
Physical adsorption
Water

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title = "Adsorption of Water Molecules on the CdTe(001) Surface",

abstract = "The adsorption of water molecules on the CdTe(0 0 1) surface is studied by density-functional total-energy calculations within the generalized gradient approximation. We find that water is adsorbed molecularly on Cd atoms, and dissociative adsorption is energetically unfavorable. We also find that the formation of Cd and Te vacancies on the surface and electron and hole doping do not alter significantly the adsorption behavior of water molecules on the CdTe(0 0 1) surface.",

keywords = "Density functional calculations, Physical adsorption, Water",

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year = "2003",

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journal = "Surface Science",

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AU - Al-Jassim, M. M.

PY - 2003/11/1

Y1 - 2003/11/1

N2 - The adsorption of water molecules on the CdTe(0 0 1) surface is studied by density-functional total-energy calculations within the generalized gradient approximation. We find that water is adsorbed molecularly on Cd atoms, and dissociative adsorption is energetically unfavorable. We also find that the formation of Cd and Te vacancies on the surface and electron and hole doping do not alter significantly the adsorption behavior of water molecules on the CdTe(0 0 1) surface.

AB - The adsorption of water molecules on the CdTe(0 0 1) surface is studied by density-functional total-energy calculations within the generalized gradient approximation. We find that water is adsorbed molecularly on Cd atoms, and dissociative adsorption is energetically unfavorable. We also find that the formation of Cd and Te vacancies on the surface and electron and hole doping do not alter significantly the adsorption behavior of water molecules on the CdTe(0 0 1) surface.

KW - Density functional calculations

KW - Physical adsorption

KW - Water

UR - http://www.scopus.com/inward/record.url?scp=0142106962&partnerID=8YFLogxK

U2 - 10.1016/j.susc.2003.08.045

DO - 10.1016/j.susc.2003.08.045

M3 - Article

AN - SCOPUS:0142106962

SN - 0039-6028

VL - 545

SP - 34

EP - 40

JO - Surface Science

JF - Surface Science

IS - 1-2

ER -

Adsorption of Water Molecules on the CdTe(001) Surface

Abstract

NREL Publication Number

Keywords

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