Oxygen evolution reaction/ reproduction of volcano plot
Posted: Thu Apr 18, 2013 9:33 am
Hi, vasp experts!
I am currently reproducing volcano plot in "Universality in Oxygen Evolution Electrocatalysis on oxide surfaces, ChemCatChem, 2011"
The system I am calculating is MO2 (110) surface of rutile structures.
To have a binding energy of O, OH, and OOH, I have to calculate hydrogen molecule, water molecule, clean layer, O adsorbed surface, OH adsorbed surface, and OOH adsorbed surface.
I followed every specific indicated in the paper(although they used DACAPO instead of VASP), however, I fail every time. This paper provides binding energy of O, OH, and OOH and I could compare them with mine.
The following is my INCAR and CONTCAR. I used RPBE functional and following POTCAR:
TITEL = PAW_PBE O 08Apr2002
TITEL = PAW_PBE Ru 06Sep2000
TITEL = PAW_PBE H 15Jun2001
For KPOINTS, 4 4 1 M-Pack was used.
-----------------------------------------------------------------------------
INCAR
SYSTEM = ru_ooh
MAGMOM = 34*2 16*6 1
ISTART = 0
ICHARG = 2
ISPIN = 2
ENCUT = 500
PREC = accu
ISMEAR = 0 ; SIGMA = 0.1
GGA = RP
GGA_COMPAT=.FALSE.
NELMIN = 4 ; NELM = 150
EDIFF = 1E-5 ; EDIFFG = -0.025
LMAXMIX = 4
NSIM = 6
NPAR = 1
LREAL = Auto
LPLANE = .TRUE.
LSCALAPACK = .FALSE.
ALGO = Fast
NSW = 999 ; ISIF = 2
IBRION = 1
ADDGRID = .TRUE.
IDIPOL=3
------------------------------------------------------------------------------
CONTCAR
O Ru H
1.00000000000000
6.2955999373999996 0.0000000000000000 0.0000000000000000
0.0000000000000000 6.4868998527999997 0.0000000000000000
0.0000000000000000 0.0000000000000000 30.0000000000000000
O Ru H
34 16 1
Selective dynamics
Direct
0.7019900417402472 0.5000000000000000 0.6272386447374911 T T T
0.4951123173540342 0.5000000000000000 0.6060991274446516 T T T
0.0000000000000000 0.5000000000000000 0.1741700019999968 F F F
0.5000000000000000 0.5000000000000000 0.1741700019999968 F F F
0.0000000000000000 0.0000000000000000 0.2822799979999999 F F F
-0.0007950806849061 0.5000000000000000 0.3899572581709048 T T T
0.0000000000000000 0.5000000000000000 0.2582899929999982 F F F
0.0000000000000000 0.0000000000000000 0.3664000030000025 F F F
0.2500000000000000 0.1945099980000009 0.2162300049999999 F F F
0.2500000000000000 0.6945099830000032 0.3243399859999982 F F F
0.2500000000000000 0.8054900169999968 0.2162300049999999 F F F
0.2500000000000000 0.3054899870000014 0.3243399859999982 F F F
0.5000000000000000 0.0000000000000000 0.2822799979999999 F F F
0.4998161675627196 0.5000000000000000 0.3898755857062185 T T T
0.5000000000000000 0.5000000000000000 0.2582899929999982 F F F
0.5000000000000000 0.0000000000000000 0.3664000030000025 F F F
0.7500000000000000 0.1945099980000009 0.2162300049999999 F F F
0.7500000000000000 0.6945099830000032 0.3243399859999982 F F F
0.7500000000000000 0.8054900169999968 0.2162300049999999 F F F
0.7500000000000000 0.3054899870000014 0.3243399859999982 F F F
-0.0002375480431895 0.0000000000000000 0.4992054321630074 T T T
0.0005260890668617 0.5000000000000000 0.4718477998553389 T T T
-0.0007217780802072 0.0000000000000000 0.5814209325992189 T T T
0.2500652685642449 0.1941991826370448 0.4325864932773377 T T T
0.2460089667425178 0.6903879262664820 0.5417016833204360 T T T
0.2500652685642449 0.8058008323629524 0.4325864932773377 T T T
0.2460089667425178 0.3096120437335231 0.5417016833204360 T T T
0.4993604823570637 0.0000000000000000 0.4990774272888570 T T T
0.4987992278906122 0.5000000000000000 0.4754022477424147 T T T
0.4992385602553808 0.0000000000000000 0.5808125093447221 T T T
0.7491660639739487 0.1940384489950337 0.4327046868171078 T T T
0.7543562089258707 0.6911148463136956 0.5411564001303583 T T T
0.7491660639739487 0.8059615660049654 0.4327046868171078 T T T
0.7543562089258707 0.3088851236863077 0.5411564001303583 T T T
0.0000000000000000 0.0000000000000000 0.2162300049999999 F F F
0.0000000000000000 0.5000000000000000 0.3243399859999982 F F F
0.2500000000000000 0.5000000000000000 0.2162300049999999 F F F
0.2500000000000000 0.0000000000000000 0.3243399859999982 F F F
0.5000000000000000 0.0000000000000000 0.2162300049999999 F F F
0.5000000000000000 0.5000000000000000 0.3243399859999982 F F F
0.7500000000000000 0.5000000000000000 0.2162300049999999 F F F
0.7500000000000000 0.0000000000000000 0.3243399859999982 F F F
-0.0003144488989557 0.0000000000000000 0.4332049179032185 T T T
0.0003370370120928 0.5000000000000000 0.5349436124165872 T T T
0.2525521900894720 0.5000000000000000 0.4316907218193470 T T T
0.2486520516108215 0.0000000000000000 0.5437361319575094 T T T
0.4995529932798621 0.0000000000000000 0.4332442099920745 T T T
0.5026417305189228 0.5000000000000000 0.5414406933881508 T T T
0.7464360683741097 0.5000000000000000 0.4318603367592861 T T T
0.7500088261813670 0.0000000000000000 0.5436328502796643 T T T
0.6582577202602509 0.5000000000000000 0.6586181150923299 T T T
------------------------------------------------------------------------------
I hope anyone can find the reason of discrepancy...
Thank you in advance.
Best regards,
Seoin
I am currently reproducing volcano plot in "Universality in Oxygen Evolution Electrocatalysis on oxide surfaces, ChemCatChem, 2011"
The system I am calculating is MO2 (110) surface of rutile structures.
To have a binding energy of O, OH, and OOH, I have to calculate hydrogen molecule, water molecule, clean layer, O adsorbed surface, OH adsorbed surface, and OOH adsorbed surface.
I followed every specific indicated in the paper(although they used DACAPO instead of VASP), however, I fail every time. This paper provides binding energy of O, OH, and OOH and I could compare them with mine.
The following is my INCAR and CONTCAR. I used RPBE functional and following POTCAR:
TITEL = PAW_PBE O 08Apr2002
TITEL = PAW_PBE Ru 06Sep2000
TITEL = PAW_PBE H 15Jun2001
For KPOINTS, 4 4 1 M-Pack was used.
-----------------------------------------------------------------------------
INCAR
SYSTEM = ru_ooh
MAGMOM = 34*2 16*6 1
ISTART = 0
ICHARG = 2
ISPIN = 2
ENCUT = 500
PREC = accu
ISMEAR = 0 ; SIGMA = 0.1
GGA = RP
GGA_COMPAT=.FALSE.
NELMIN = 4 ; NELM = 150
EDIFF = 1E-5 ; EDIFFG = -0.025
LMAXMIX = 4
NSIM = 6
NPAR = 1
LREAL = Auto
LPLANE = .TRUE.
LSCALAPACK = .FALSE.
ALGO = Fast
NSW = 999 ; ISIF = 2
IBRION = 1
ADDGRID = .TRUE.
IDIPOL=3
------------------------------------------------------------------------------
CONTCAR
O Ru H
1.00000000000000
6.2955999373999996 0.0000000000000000 0.0000000000000000
0.0000000000000000 6.4868998527999997 0.0000000000000000
0.0000000000000000 0.0000000000000000 30.0000000000000000
O Ru H
34 16 1
Selective dynamics
Direct
0.7019900417402472 0.5000000000000000 0.6272386447374911 T T T
0.4951123173540342 0.5000000000000000 0.6060991274446516 T T T
0.0000000000000000 0.5000000000000000 0.1741700019999968 F F F
0.5000000000000000 0.5000000000000000 0.1741700019999968 F F F
0.0000000000000000 0.0000000000000000 0.2822799979999999 F F F
-0.0007950806849061 0.5000000000000000 0.3899572581709048 T T T
0.0000000000000000 0.5000000000000000 0.2582899929999982 F F F
0.0000000000000000 0.0000000000000000 0.3664000030000025 F F F
0.2500000000000000 0.1945099980000009 0.2162300049999999 F F F
0.2500000000000000 0.6945099830000032 0.3243399859999982 F F F
0.2500000000000000 0.8054900169999968 0.2162300049999999 F F F
0.2500000000000000 0.3054899870000014 0.3243399859999982 F F F
0.5000000000000000 0.0000000000000000 0.2822799979999999 F F F
0.4998161675627196 0.5000000000000000 0.3898755857062185 T T T
0.5000000000000000 0.5000000000000000 0.2582899929999982 F F F
0.5000000000000000 0.0000000000000000 0.3664000030000025 F F F
0.7500000000000000 0.1945099980000009 0.2162300049999999 F F F
0.7500000000000000 0.6945099830000032 0.3243399859999982 F F F
0.7500000000000000 0.8054900169999968 0.2162300049999999 F F F
0.7500000000000000 0.3054899870000014 0.3243399859999982 F F F
-0.0002375480431895 0.0000000000000000 0.4992054321630074 T T T
0.0005260890668617 0.5000000000000000 0.4718477998553389 T T T
-0.0007217780802072 0.0000000000000000 0.5814209325992189 T T T
0.2500652685642449 0.1941991826370448 0.4325864932773377 T T T
0.2460089667425178 0.6903879262664820 0.5417016833204360 T T T
0.2500652685642449 0.8058008323629524 0.4325864932773377 T T T
0.2460089667425178 0.3096120437335231 0.5417016833204360 T T T
0.4993604823570637 0.0000000000000000 0.4990774272888570 T T T
0.4987992278906122 0.5000000000000000 0.4754022477424147 T T T
0.4992385602553808 0.0000000000000000 0.5808125093447221 T T T
0.7491660639739487 0.1940384489950337 0.4327046868171078 T T T
0.7543562089258707 0.6911148463136956 0.5411564001303583 T T T
0.7491660639739487 0.8059615660049654 0.4327046868171078 T T T
0.7543562089258707 0.3088851236863077 0.5411564001303583 T T T
0.0000000000000000 0.0000000000000000 0.2162300049999999 F F F
0.0000000000000000 0.5000000000000000 0.3243399859999982 F F F
0.2500000000000000 0.5000000000000000 0.2162300049999999 F F F
0.2500000000000000 0.0000000000000000 0.3243399859999982 F F F
0.5000000000000000 0.0000000000000000 0.2162300049999999 F F F
0.5000000000000000 0.5000000000000000 0.3243399859999982 F F F
0.7500000000000000 0.5000000000000000 0.2162300049999999 F F F
0.7500000000000000 0.0000000000000000 0.3243399859999982 F F F
-0.0003144488989557 0.0000000000000000 0.4332049179032185 T T T
0.0003370370120928 0.5000000000000000 0.5349436124165872 T T T
0.2525521900894720 0.5000000000000000 0.4316907218193470 T T T
0.2486520516108215 0.0000000000000000 0.5437361319575094 T T T
0.4995529932798621 0.0000000000000000 0.4332442099920745 T T T
0.5026417305189228 0.5000000000000000 0.5414406933881508 T T T
0.7464360683741097 0.5000000000000000 0.4318603367592861 T T T
0.7500088261813670 0.0000000000000000 0.5436328502796643 T T T
0.6582577202602509 0.5000000000000000 0.6586181150923299 T T T
------------------------------------------------------------------------------
I hope anyone can find the reason of discrepancy...
Thank you in advance.
Best regards,
Seoin