Methylamine decomposition on nickel surfaces: A density functional theory study

Surface Science

Volumn 604, Issue 9-10, 2010, Pages 779-787

  Lv, Cun Qin ^a,b   Li, Jun ^c   Ling, Kai Cheng ^a   Shang, Zhen Feng ^c   Wang, Gui Chang ^c  

^a TAIYUAN UNIVERSITY OF TECHNOLOGY   (China)

^b SHANXI DATONG UNIVERSITY   (China)

^c NANKAI UNIVERSITY   (China)

Author keywords

DFT calculation; Methylamine decomposition; Ni(1 0 0); Ni(1 1 1); Nitrogen atom modified Ni(1 0 0); Slab model; Stepped Ni(1 1 1)

Indexed keywords

A-DENSITY; ADSORPTION ENERGIES; DFT CALCULATION; DFT-GGA; ELEMENTARY REACTION; KINETICS MECHANISM; NICKEL SURFACES; NITROGEN ATOM; SLAB MODEL; STABLE CONFIGURATION;

ACTIVATION ENERGY; ADSORPTION; DENSITY FUNCTIONAL THEORY; NITROGEN;

ATOMS;

EID: 77950520231     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2010.01.027     Document Type: Article

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