Adsorption of HF pollutant on single vacant 2D nanosheets: Ab initio molecular dynamics study

Journal of Physical Chemistry C

Volumn 117, Issue 42, 2013, Pages 21700-21705

  Ghosh, Dibyajyoti ^a   Periyasamy, Ganga ^a   Pati, Swapan K ^b  

^a New Chemistry Unit   (India)

^b JAWAHARLAL NEHRU CENTRE FOR ADVANCED SCIENTIFIC RESEARCH   (India)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH; BORON NITRIDE; CALCULATIONS; ELECTROSTATICS; FLUORINE COMPOUNDS; GAS ADSORPTION; MOLECULAR DYNAMICS; MOLECULES;

AB INITIO MOLECULAR DYNAMICS; ADSORPTION ENERGIES; CHEMICAL DECOMPOSITION; DRIVING FORCES; ELECTROSTATIC DRIVING; ELECTROSTATIC POTENTIALS; HYDROGEN FLUORIDE; WATER MOLECULE;

DEFECTS;

EID: 84886674869     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp407851z     Document Type: Article

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