Structural and electronic properties of monolayer 1T-MoS2 phase, and its interaction with water adsorbed on perfect, single S-Vacated and MoS2-Unit-vacated surface: Density functional theory calculations

Integrated Ferroelectrics

Volumn 156, Issue 1, 2014, Pages 93-101

  Putungan, Darwin Barayang ^a,b,c,d   Kuo, Jer Lai ^a  

^a INSTITUTE OF ATOMIC AND MOLECULAR SCIENCES   (Taiwan)

^b INSTITUTE OF PHYSICS   (Taiwan)

^c NATIONAL TAIWAN UNIVERSITY   (Taiwan)

^d UNIVERSITY OF THE PHILIPPINES LOS BAÑOS   (Philippines)

Author keywords

density functional theory; water adsorption dissociation

Indexed keywords

ADSORPTION; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; MOLYBDENUM COMPOUNDS; MONOLAYERS; RENEWABLE ENERGY RESOURCES; SULFUR; VACANCIES; VAN DER WAALS FORCES;

DISPERSION CORRECTION; META-STABLE STATE; NUDGED ELASTIC BAND; RENEWABLE ENERGY SOURCE; STRUCTURAL AND ELECTRONIC PROPERTIES; STRUCTURAL PARAMETER; WATER ADSORPTION;

ELECTRONIC PROPERTIES;

EID: 84903183678     PISSN: 10584587     EISSN: 16078489     Source Type: Journal    
DOI: 10.1080/10584587.2014.906790     Document Type: Article

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