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Fixed the typos of the authors' names in surface kinetics families an…
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…d libraries
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Tingchenlee authored and mazeau committed Sep 24, 2021
1 parent 8bcb5e1 commit 541f633
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Expand Up @@ -173,7 +173,7 @@
Based primarily on
"Density-functional theory study of NHx oxidation
and reverse reactions on the Rh (111) surface."
C. Popa, R. A. van Santen, and A. P. J. JansenJ.
C. Popa, R. A. van Santen, and A. P. J. Jansen.
Phys. Chem. C 2007, 111, 9839– 9852.
https://doi.org/10.1021/jp071072g
Expand Down Expand Up @@ -202,7 +202,7 @@
Based primarily on
"Density-functional theory study of NHx oxidation
and reverse reactions on the Rh (111) surface."
C. Popa, R. A. van Santen, and A. P. J. JansenJ.
C. Popa, R. A. van Santen, and A. P. J. Jansen.
Phys. Chem. C 2007, 111, 9839– 9852.
https://doi.org/10.1021/jp071072g
Expand Down Expand Up @@ -277,7 +277,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111
Original entry: NH2_X +O_X <=> NH_X + OH_X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor.
Expand All @@ -302,7 +302,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111
Original entry: NH_X + O_X <=> N_X + OH_X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor.
Expand All @@ -327,7 +327,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211
Original entry: NH2_X +O_X <=> NH_X + OH_X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor.
Expand All @@ -352,7 +352,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211
Original entry: NH_X + O_X <=> N_X + OH_X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor.
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Expand Up @@ -44,7 +44,7 @@
Based primarily on
"Density-functional theory study of NHx oxidation
and reverse reactions on the Rh (111) surface."
C. Popa, R. A. van Santen, and A. P. J. JansenJ.
C. Popa, R. A. van Santen, and A. P. J. Jansen.
Phys. Chem. C 2007, 111, 9839– 9852.
https://doi.org/10.1021/jp071072g
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Original file line number Diff line number Diff line change
Expand Up @@ -247,7 +247,7 @@
Based primarily on
"Density-functional theory study of NHx oxidation
and reverse reactions on the Rh (111) surface."
C. Popa, R. A. van Santen, and A. P. J. JansenJ.
C. Popa, R. A. van Santen, and A. P. J. Jansen.
Phys. Chem. C 2007, 111, 9839– 9852.
https://doi.org/10.1021/jp071072g
Expand Down Expand Up @@ -276,7 +276,7 @@
Based primarily on
"Density-functional theory study of NHx oxidation
and reverse reactions on the Rh (111) surface."
C. Popa, R. A. van Santen, and A. P. J. JansenJ.
C. Popa, R. A. van Santen, and A. P. J. Jansen.
Phys. Chem. C 2007, 111, 9839– 9852.
https://doi.org/10.1021/jp071072g
Expand Down Expand Up @@ -305,7 +305,7 @@
Based primarily on
"Density-functional theory study of NHx oxidation
and reverse reactions on the Rh (111) surface."
C. Popa, R. A. van Santen, and A. P. J. JansenJ.
C. Popa, R. A. van Santen, and A. P. J. Jansen.
Phys. Chem. C 2007, 111, 9839– 9852.
https://doi.org/10.1021/jp071072g
Expand Down Expand Up @@ -426,7 +426,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111
Original entry: NH3_X +O_X <=> NH2_X + OH_X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor.
Expand All @@ -451,7 +451,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111
Original entry: NH2_X + OH_X <=> NH_X + H2O_X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor.
Expand All @@ -476,7 +476,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111
Original entry: NH_X + OH_X <=> N_X + H2O_X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor.
Expand All @@ -501,7 +501,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111
Original entry: OH_X + OH_X <=> O_X + H2O_X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor.
Expand All @@ -525,7 +525,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211
Original entry: NH3_X +O_X <=> NH2_X + OH_X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor.
Expand All @@ -550,7 +550,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211
Original entry: NH2_X + OH_X <=> NH_X + H2O_X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor.
Expand All @@ -575,7 +575,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211
Original entry: NH_X + OH_X <=> N_X + H2O_X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor.
Expand All @@ -600,7 +600,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211
Original entry: OH_X + OH_X <=> O_X + H2O_X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor.
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Expand Up @@ -86,7 +86,7 @@
# Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111
# Original entry: NO_X <=> NO + X
# "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
# DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
# Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
# https://doi.org/10.1021/acscatal.8b04251

# Ea = 1.91eV = 184295.9J/mol
Expand All @@ -109,7 +109,7 @@
# Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211
# Original entry: NO_X <=> NO + X
# "Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
# DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
# Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
# https://doi.org/10.1021/acscatal.8b04251

# Ea = 2.33eV = 224821.7J/mol
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Original file line number Diff line number Diff line change
Expand Up @@ -200,7 +200,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111
Original entry: NH3 + X <=> NH3_X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor.
Expand All @@ -224,7 +224,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211
Original entry: NH3 + X <=> NH3_X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor.
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -788,7 +788,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111
Original entry: N_X + NO_X <=> N2O_X + X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
This reaction used RMG's surface site density of Pt111 = 2.483E-9(mol/cm^2) to calculate the A factor.
Expand All @@ -815,7 +815,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111
Original entry: NH2_X + X <=> NH_X + H_X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
A factor is a mean value from other Pt111 libraries
Expand All @@ -839,7 +839,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111
Original entry: NH_X + X <=> N_X + H_X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
A factor is a mean value from other Pt111 libraries
Expand All @@ -863,7 +863,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111
Original entry: H_X + O_X <=> OH_X + X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
A factor from CPOX/Deutschmann
Expand All @@ -886,7 +886,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211
Original entry: N_X + NO_X <=> N2O_X + X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
This reaction used RMG's surface site density of Pt211 = 2.634E-9(mol/cm^2) to calculate the A factor.
Expand All @@ -911,7 +911,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211
Original entry: NH2_X + X <=> NH_X + H_X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pt211
Expand All @@ -935,7 +935,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211
Original entry: NH_X + X <=> N_X + H_X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pt211
Expand All @@ -959,7 +959,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211
Original entry: H_X + O_X <=> OH_X + X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pt211
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -450,7 +450,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111
Original entry: NH3_X + X <=> NH2_X + H_X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
A factor is a mean value from other Pt111 libraries
Expand All @@ -474,7 +474,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt111
Original entry: H_X + OH_X <=> H2O_X + X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
A factor from CPOX/Deutschmann
Expand All @@ -498,7 +498,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211
Original entry: NH3_X + X <=> NH2_X + H_X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pt211
Expand All @@ -522,7 +522,7 @@
Training reaction from kinetics library: Surface/Ammonia/Schneider_Pt211
Original entry: H_X + OH_X <=> H2O_X + X
"Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities."
DMa, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
Ma, Hanyu; Schneider, William F.(2019). ACS Catalysis, 9(3), 2407-2414.
https://doi.org/10.1021/acscatal.8b04251
A factor from Schneider_Pt111 library and scale up by RMG's surface site density of Pt211
Expand Down
14 changes: 7 additions & 7 deletions input/kinetics/libraries/Surface/Ammonia/Popa_Rh111/reactions.py
Original file line number Diff line number Diff line change
Expand Up @@ -126,7 +126,7 @@
Based primarily on
"Density-functional theory study of NHx oxidation
and reverse reactions on the Rh (111) surface."
C. Popa, R. A. van Santen, and A. P. J. JansenJ.
C. Popa, R. A. van Santen, and A. P. J. Jansen.
Phys. Chem. C 2007, 111, 9839– 9852.
https://doi.org/10.1021/jp071072g
Expand Down Expand Up @@ -157,7 +157,7 @@
Based primarily on
"Density-functional theory study of NHx oxidation
and reverse reactions on the Rh (111) surface."
C. Popa, R. A. van Santen, and A. P. J. JansenJ.
C. Popa, R. A. van Santen, and A. P. J. Jansen.
Phys. Chem. C 2007, 111, 9839– 9852.
https://doi.org/10.1021/jp071072g
Expand Down Expand Up @@ -188,7 +188,7 @@
Based primarily on
"Density-functional theory study of NHx oxidation
and reverse reactions on the Rh (111) surface."
C. Popa, R. A. van Santen, and A. P. J. JansenJ.
C. Popa, R. A. van Santen, and A. P. J. Jansen.
Phys. Chem. C 2007, 111, 9839– 9852.
https://doi.org/10.1021/jp071072g
Expand Down Expand Up @@ -219,7 +219,7 @@
Based primarily on
"Density-functional theory study of NHx oxidation
and reverse reactions on the Rh (111) surface."
C. Popa, R. A. van Santen, and A. P. J. JansenJ.
C. Popa, R. A. van Santen, and A. P. J. Jansen.
Phys. Chem. C 2007, 111, 9839– 9852.
https://doi.org/10.1021/jp071072g
Expand Down Expand Up @@ -250,7 +250,7 @@
Based primarily on
"Density-functional theory study of NHx oxidation
and reverse reactions on the Rh (111) surface."
C. Popa, R. A. van Santen, and A. P. J. JansenJ.
C. Popa, R. A. van Santen, and A. P. J. Jansen.
Phys. Chem. C 2007, 111, 9839– 9852.
https://doi.org/10.1021/jp071072g
Expand Down Expand Up @@ -281,7 +281,7 @@
Based primarily on
"Density-functional theory study of NHx oxidation
and reverse reactions on the Rh (111) surface."
C. Popa, R. A. van Santen, and A. P. J. JansenJ.
C. Popa, R. A. van Santen, and A. P. J. Jansen.
Phys. Chem. C 2007, 111, 9839– 9852.
https://doi.org/10.1021/jp071072g
Expand Down Expand Up @@ -312,7 +312,7 @@
Based primarily on
"Density-functional theory study of NHx oxidation
and reverse reactions on the Rh (111) surface."
C. Popa, R. A. van Santen, and A. P. J. JansenJ.
C. Popa, R. A. van Santen, and A. P. J. Jansen.
Phys. Chem. C 2007, 111, 9839– 9852.
https://doi.org/10.1021/jp071072g
Expand Down
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