Molecular simulation for gas adsorption at NiO (100) surface

ACS Applied Materials and Interfaces

Volumn 4, Issue 10, 2012, Pages 5691-5697

  Wang, Baochang ^a   Nisar, Jawad ^b   Ahuja, Rajeev ^a,b  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b UPPSALA UNIVERSITY   (Sweden)

Author keywords

conductivity; density functional theory (DFT); gas sensing; NiO (100) surface

Indexed keywords

ADSORBED GAS; ADSORPTION ENERGIES; CHARGE TRANSFER MECHANISMS; DENSITY FUNCTIONAL THEORIES (DFT); DENSITY FUNCTIONAL THEORY CALCULATIONS; GAS MOLECULES; GAS SENSING; ISO SURFACE; MOLECULAR ADSORPTION; MOLECULAR SIMULATIONS;

CHARGE TRANSFER; ELECTRIC CONDUCTIVITY; ELECTRONIC PROPERTIES; ENERGY GAP; GAS ADSORPTION; GASES; MOLECULES; NITROGEN OXIDES; WORK FUNCTION;

DENSITY FUNCTIONAL THEORY;

EID: 84867755515     PISSN: 19448244     EISSN: 19448252     Source Type: Journal    
DOI: 10.1021/am3016894     Document Type: Article

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