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added mechanism for partial oxidation of methane on platinum from the Deutschmann group

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Dave Goodwin 2006-11-05 15:54:12 +00:00
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#
# SURFACE MECHANISM OF POX of CH4 on PT wire gauze
#
#***********************************************************************
#**** *
#**** CH4-O2 SURFACE MECHANISM ON PT *
#**** *
#**** Version 1.0 Spring 2005 *
#**** *
#**** Raul Quiceno, Olaf Deutschmann, IWR, Heidelberg University, *
#**** Germany *
#**** Contact: mail@detchem.com (O. Deutschmann) *
#**** *
#**** Reference: *
#**** R. Quiceno, J. Perez-Ramyrez, J. Warnatz, O. Deutschmann. *
#**** Appl. Catal. A: General (2006) *
#**** www.detchem.com/mechanisms *
#**** *
#**** *
#**** The kinetic data of the backward reactions of *
#**** reactions in Section 3 are calculated *
#**** from thermodynamics (k_b = k_f /K) *
#**** *
#**** Surface site density: 2.72E-9 mol/cm**2 *
#**** *
#----------------------------------------------------------------------
units(length = "cm", time = "s", quantity = "mol", act_energy = "J/mol")
#
# Define a gas mixture. This contains only major species, and no
# gas-phase reactions.
#
ideal_gas(name = "gas",
elements = "O H C N Ar",
species = """H2 O2 H2O CH4 CO CO2 AR N2""",
transport = 'Mix',
options = ['skip_undeclared_elements',
'skip_undeclared_species'],
initial_state = state(temperature = 300.0, pressure = OneAtm,
mole_fractions = 'CH4:0.095, O2:0.21, AR:0.79')
)
#
# The platinum surface.
ideal_interface(name = "Pt_surf",
elements = " Pt H O C ",
species = """ PT(S) H(S)
H2O(S) OH(S) CO(S) CO2(S) CH3(S)
CH2(S) CH(S) C(S) O(S) """,
phases = "gas",
site_density = 2.72e-9,
reactions = "all",
options = ['skip_undeclared_elements',
'skip_undeclared_species'],
initial_state = state(temperature = 900.0,
coverages = 'O(S):0.00, PT(S):0.01, H(S):0.99')
)
#-------------------------------------------------------------------------------
# Species data
#-------------------------------------------------------------------------------
species(name = "CH4",
atoms = " C:1 H:4 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 7.787414790E-01, 1.747668350E-02,
-2.783409040E-05, 3.049708040E-08, -1.223930680E-11,
-9.825228520E+03, 1.372219470E+01] ),
NASA( [ 1000.00, 5000.00], [ 1.683478830E+00, 1.023723560E-02,
-3.875128640E-06, 6.785584870E-10, -4.503423120E-14,
-1.008078710E+04, 9.623394970E+00] )
)
)
species(name = "O2",
atoms = " O:2 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 3.783713500E+00, -3.023363400E-03,
9.949275100E-06, -9.818910100E-09, 3.303182500E-12,
-1.063810700E+03, 3.641634500E+00] ),
NASA( [ 1000.00, 5000.00], [ 3.612213900E+00, 7.485316600E-04,
-1.982064700E-07, 3.374900800E-11, -2.390737400E-15,
-1.197815100E+03, 3.670330700E+00] )
)
)
species(name = "CO",
atoms = " C:1 O:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 3.262451650E+00, 1.511940850E-03,
-3.881755220E-06, 5.581944240E-09, -2.474951230E-12,
-1.431053910E+04, 4.848896980E+00] ),
NASA( [ 1000.00, 5000.00], [ 3.025078060E+00, 1.442688520E-03,
-5.630827790E-07, 1.018581330E-10, -6.910951560E-15,
-1.426834960E+04, 6.108217720E+00] )
)
)
species(name = "CO2",
atoms = " C:1 O:2 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 2.275724650E+00, 9.922072290E-03,
-1.040911320E-05, 6.866686780E-09, -2.117280090E-12,
-4.837314060E+04, 1.018848800E+01] ),
NASA( [ 1000.00, 5000.00], [ 4.453622820E+00, 3.140168730E-03,
-1.278410540E-06, 2.393996670E-10, -1.669033190E-14,
-4.896696090E+04, -9.553958770E-01] )
)
)
species(name = "H2",
atoms = " H:2 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 3.355351400E+00, 5.013614400E-04,
-2.300690800E-07, -4.790532400E-10, 4.852258500E-13,
-1.019162600E+03, -3.547722800E+00] ),
NASA( [ 1000.00, 5000.00], [ 3.066709500E+00, 5.747375500E-04,
1.393831900E-08, -2.548351800E-11, 2.909857400E-15,
-8.654741200E+02, -1.779842400E+00] )
)
)
species(name = "H2O",
atoms = " H:2 O:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 4.167723400E+00, -1.811497000E-03,
5.947128800E-06, -4.869202100E-09, 1.529199100E-12,
-3.028996900E+04, -7.313547400E-01] ),
NASA( [ 1000.00, 5000.00], [ 2.611047200E+00, 3.156313000E-03,
-9.298543800E-07, 1.333153800E-10, -7.468935100E-15,
-2.986816700E+04, 7.209126800E+00] )
)
)
species(name = "AR",
atoms = " Ar:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-7.453749800E+02, 4.366000600E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-7.453750200E+02, 4.366000600E+00] )
)
)
#-------------------------------------------------------------------------------
# Reaction data
#-------------------------------------------------------------------------------
# Adsorption reactions
surface_reaction("H2 + 2 PT(S) => 2 H(S)",
stick(0.046, 0, 0,
coverage = ['PT(S)',0.0, -1.0, 0.0]))
surface_reaction( "O2 + 2 PT(S) => 2 O(S)",
Arrhenius(1.89000E+21, -0.5, 0))
surface_reaction( "CH4 + 2 PT(S) => CH3(S) + H(S)",
stick(0.0009, 0.0, 72000.0))
surface_reaction( "CH4 + PT(S) + O(S) => CH3(S) + OH(S)",
Arrhenius(5.0e18, 0.7, 42000.0,
coverage = ['O(S)', 0.0, 0.0, 8000]))
surface_reaction( "CH4 + PT(S) + OH(S) => CH3(S) + H2O(S)",
stick(1.0, 0.0, 10000.0))
surface_reaction( "H2O + PT(S) => H2O(S)",
stick(7.50000E-01, 0, 0))
surface_reaction( "CO2 + PT(S) => CO2(S)",
stick(0.005, 0, 0))
surface_reaction( "CO + PT(S) => CO(S)",
stick(0.84, 0, 0))
# Desorption reactions
surface_reaction( "2 H(S) => H2 + 2 PT(S)",
Arrhenius(3.70000E+21, 0, 67400,
coverage = ['H(S)', 0.0, 0.0, -10000.0]))
surface_reaction( "2 O(S) => O2 + 2 PT(S)",
Arrhenius(3.70000E+21, 0, 235500,
coverage = ['O(S)', 0.0, 0.0, -188300.0]) )
surface_reaction( "H2O(S) => H2O + PT(S)", [4.50000E+12, 0, 41800])
surface_reaction( "CO(S) => CO + PT(S)",
Arrhenius(1.00000E+15, 0, 146000,
coverage = ['CO(S)', 0.0, 0.0, -33000.0]))
surface_reaction( "CO2(S) => CO2 + PT(S)", [1.00000E+13, 0, 27100])
# surface reactions
surface_reaction( "C(S) + O(S) => CO(S) + PT(S)", [3.70000E+19, 0, 0])
surface_reaction( "CO(S) + PT(S) => C(S) + O(S)",
Arrhenius(3.70000E+19, 0, 236500,
coverage = ['CO(S)', 0.0, 0.0, -33000]))
# error in paper. This reaction is consistent with the version in the
# file on the DETCHEM mechanisms web site, but differs from the
# version in the Applied Catalysis paper.
surface_reaction( "CO(S) + O(S) => CO2(S) + PT(S)",
Arrhenius(3.70000E+21, 0, 117600,
coverage = ['CO(S)', 0.0, 0.0, -33000]))
# minor diff w paper
surface_reaction( "CO2(S) + PT(S) => CO(S) + O(S)",
Arrhenius(3.70000E+19, 0, 173300,
coverage = ['O(S)', 0.0, 0.0, 94100]))
surface_reaction( "CO(S) + OH(S) => CO2(S) + H(S)",
Arrhenius(1.0000E+19, 0, 38700,
coverage = ['CO(S)', 0.0, 0.0, -30000]))
surface_reaction( "CO2(S) + H(S) => CO(S) + OH(S)",
Arrhenius(1.0000E+19, 0, 8400))
surface_reaction( "CH3(S) + PT(S) => CH2(S) + H(S)",
Arrhenius(1.2600E+22, 0, 70300))
surface_reaction( "CH2(S) + H(S) => CH3(S) + PT(S)",
Arrhenius(3.0900E+22, 0, 0,
coverage = ['H(S)', 0.0, 0.0, -2800]))
surface_reaction( "CH2(S) + PT(S) => CH(S) + H(S)",
Arrhenius(7.3100E+22, 0, 58900,
coverage = ['C(S)', 0.0, 0.0, 50000]))
surface_reaction( "CH(S) + H(S) => CH2(S) + PT(S)",
Arrhenius(3.0900E+22, 0, 0,
coverage = ['H(S)', 0.0, 0.0, -2800]))
surface_reaction( "CH(S) + PT(S) => C(S) + H(S)",
Arrhenius(3.0900E+22, 0, 0,
coverage = ['H(S)', 0.0, 0.0, -2800]))
surface_reaction( "C(S) + H(S) => CH(S) + PT(S)",
Arrhenius(1.2500E+22, 0, 138000))
surface_reaction( "H(S) + O(S) => OH(S) + PT(S)",
Arrhenius(1.2800E+21, 0, 11200))
surface_reaction( "OH(S) + PT(S) => H(S) + O(S)",
Arrhenius(7.39e19, 0, 77300,
coverage = ['O(S)', 0.0, 0.0, -73200]))
surface_reaction( "H2O(S) + PT(S) => H(S) + OH(S)",
Arrhenius(1.15e19, 0, 101400,
coverage = ['O(S)', 0.0, 0.0, 167300]))
surface_reaction( "2 OH(S) => H2O(S) + O(S)",
Arrhenius(7.4e20, 0, 74000))
surface_reaction( "H2O(S) + O(S) => 2 OH(S)",
Arrhenius(1.0e20, 0, 43100,
coverage = ['O(S)', 0.0, 0.0, 240600]))
surface_reaction( "H2 + C(S) => CH2(S)",
stick(0.04, 0, 29700,
coverage = ['C(S)', 0.0, 0.0, 4600]))
surface_reaction( "CH2(S) => C(S) + H2",
Arrhenius(7.69e13, 0, 25100,
coverage = ['C(S)', 0.0, 0.0, 50000]))
surface_reaction( "H(S) + OH(S) => H2O(S) + PT(S)",
Arrhenius(2.04e21, 0, 66220))
surface_reaction( "CH3(S) + H(S) => CH4 + 2 PT(S)",
Arrhenius(3.3e21, 0, 50000,
coverage = ['H(S)', 0.0, 0.0, -2800]))
surface_reaction( "CH3(S) + H2O(S) => CH4 + OH(S) + PT(S)",
Arrhenius(3.7e21, 0, 110600))
surface_reaction( "CH3(S) + OH(S) => CH4 + O(S) + PT(S)",
Arrhenius(3.7e21, 0, 87900))