First-principles study of low miller index Ni3S2 surfaces in hydrotreating conditions

Journal of Physical Chemistry B

Volumn 113, Issue 10, 2009, Pages 3058-3070

  Aray, Yosslen ^a   Vega, David ^b   Rodriguez, Jesus ^a   Vidal, Alba B ^a   Grillo, Maria Elena ^c   Coll, Santiago ^a  

^a INSTITUTO VENEZOLANO DE INVESTIGACIONES CIENTÍFICAS   (Venezuela)

^b UNIVERSIDAD DE CARABOBO   (Venezuela)

^c UNIVERSITY COLLEGE CORK   (Ireland)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BOND STRENGTH (CHEMICAL); DENSITY FUNCTIONAL THEORY; ELECTROSTATICS; HYDRODESULFURIZATION; NANOPARTICLES; NICKEL; NICKEL ALLOYS; QUANTUM CHEMISTRY; QUANTUM THEORY; THERMAL EFFECTS; THERMODYNAMICS;

ACTIVE SITES; CATALYTIC PARTICLES; CO-ORDINATIVELY UNSATURATED; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELECTRON DENSITIES; ELECTRON-DONATING; ELECTROSTATIC POTENTIALS; EQUILIBRIUM MORPHOLOGIES; FIRST-PRINCIPLES STUDIES; GAS-PHASE; HYDRO DESULFURIZATIONS; HYDROTREATING; LEWIS ACIDITIES; LEWIS SITES; MILLER INDICES; NICKEL SULFIDE NANOPARTICLES; NICKEL SULFIDES; POTENTIAL ACTIVITIES; QUANTUM THEORY OF ATOMS IN MOLECULES; REACTION CONDITIONS; THEORETICAL FRAMEWORKS; THERMODYNAMIC SURFACES;

PH EFFECTS;

EID: 65249115928     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8072798     Document Type: Article

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