First principles calculations of methylamine and methanol adsorption on hydroxylated quartz (0 0 0 1)

Surface Science

Volumn 602, Issue 14, 2008, Pages 2478-2485

  Han, Jeong Woo ^a   James, Joanna N ^b   Sholl, David S ^a  

^a Georgia Institute of Technology   (United States)

^b CARNEGIE MELLON UNIVERSITY   (United States)

Author keywords

Chemisorption; Chiral molecules and sites; Density functional calculations; Quartz

Indexed keywords

ADSORPTION; AMINES; AMINO ACIDS; BINDING SITES; CALCULATIONS; DENSITY FUNCTIONAL THEORY; HYDROGEN; HYDROGEN BONDS; HYDROXYLATION; METHANOL; MOLECULES; ORGANIC ACIDS; OXIDE MINERALS; PROBABILITY DENSITY FUNCTION; QUARTZ; SULFUR COMPOUNDS; SURFACE STRUCTURE;

(1 1 0) SURFACE; ADSORPTION ENERGIES; CHIRAL MOLECULES; DENSITY FUNCTIONAL THEORY (DFT) CALCULATIONS; ELSEVIER (CO); FIRST-PRINCIPLES CALCULATIONS; METHANOL ADSORPTION; METHYLAMINE (MA); VIBRATIONAL FREQUENCIES;

GAS ADSORPTION;

EID: 48149098201     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2008.05.030     Document Type: Article

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