Free-energy profiles along reduction pathways of MoS2 M-edge and S-edge by dihydrogen: A first-principles study

Journal of Catalysis

Volumn 280, Issue 2, 2011, Pages 178-195

  Prodhomme, Pierre Yves ^a   Raybaud, Pascal ^a   Toulhoat, Hervé ^a  

^a IFP ENERGIES NOUVELLES   (France)

Author keywords

Br nsted Evans Polanyi relationships; Density functional theory; Dihydrogen activation; Free energy surface phase diagrams; HDS catalysts activation; SH and MoH surface groups vibrational frequencies; Sulfur vacancies

Indexed keywords

ACTIVATION BARRIERS; ANIONIC VACANCIES; DFT CALCULATION; DIHYDROGEN; DIHYDROGEN ACTIVATION; ELECTRONIC ENERGIES; FIRST-PRINCIPLES STUDY; FREE ENERGY SURFACE; HDS CATALYSTS ACTIVATION; HYDROTREATING; MOLAR RATIO; NORMAL MODES; REACTION PATHWAYS; SH AND MOH SURFACE GROUPS VIBRATIONAL FREQUENCIES; SH GROUPS; STATIONARY STATE; TRANSITION STATE; VIBRATION FREQUENCY;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; MOLYBDENUM COMPOUNDS; PHASE DIAGRAMS; SULFUR;

FREE ENERGY;

EID: 79957524946     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2011.03.017     Document Type: Article

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