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Volumn 55, Issue 5-6, 2012, Pages 391-401

Theoretical investigation of hydrogen adsorption and dissociation on iron and iron carbide surfaces using the ReaxFF reactive force field method

(3) Zou, Chenyu a Van Duin, Adri C T a Sorescu, Dan C b

a The Pennsylvania State University (United States)

b NATIONAL ENERGY TECHNOLOGY LABORATORY (United States)

Author keywords

Fischer Tropsch synthesis; Hydrogen dissociation and reformation; Iron and iron carbide; ReaxFF

Indexed keywords

BULK IRON; CARBON ATOMS; DISSOCIATION RATES; DISSOCIATIVE STATE; FISCHER TROPSCH; FORCE FIELD PARAMETERS; FORCE FIELDS; FT SYNTHESIS; HEATS OF FORMATION; HYDROGEN ADSORPTION; HYDROGEN DISSOCIATION; HYDROGEN INTERACTION; IRON CARBIDES; IRON CATALYST; IRON SURFACE; LARGE SYSTEM; MOLECULAR DISSOCIATION; MOLECULAR DYNAMICS SIMULATIONS; REACTION ENERGY; REACTIVE FORCE FIELD; REAXFF; SURFACE HYDRIDES; THEORETICAL INVESTIGATIONS;

CARBIDES; CARBON; DISSOCIATION; FISCHER-TROPSCH SYNTHESIS; HYDROGEN; MOLECULAR DYNAMICS; SURFACE PROPERTIES; SURFACES;

IRON;

EID: 84866142464 PISSN: 10225528 EISSN: None Source Type: Journal
DOI: 10.1007/s11244-012-9796-0 Document Type: Conference Paper

Times cited : (56)

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