Strain Controlling Catalytic Efficiency …
23
22. Kresse G, Hafner J (1993) Ab initio molecular dynamics for liquid metals. Phys Rev B 47:558–
561
23. Kresse G, Furthmüller J (1996) Efficiency of Ab-initio total energy calculations for metals and
semiconductors using a plane-wave basis set. Comp Mater Sci 6:15–50
24. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple.
Phys Rev Lett 77:3865–3868
25. 25Dudarev SL, Botton GA, Savrasov SY, Humphreys CJ, Sutton AP (1998) Electron-energyloss spectra and the structural stability of nickel oxide: an LSDA+ U study. Phys Rev B 57:1505–
1509
26. Li Y-F, Selloni A (2014) Mosaic texture and double C-axis periodicity of B-NiOOH: insights
from first-principles and genetic algorithm calculations. J Phys Chem Lett 5:3981–3985
27. Tkalych AJ, Yu K, Carter EA (2015) Structural and electronic features of B-Ni(OH)2 and
B-NiOOH from first principles. J Phys Chem C 119:24315–24322
28. Fidelsky V, Caspary Toroker M (2016) Engineering band edge positions of nickel oxyhydroxide
through facet selection. J Phys Chem C 120:8104–8108
29. 29Zaffran J, Caspary Toroker M (2016) Benchmarking density functional theory based methods
to model NiOOH material properties: Hubbard and Van Der Waals Corrections Vs hybrid
functionals. J Chem Theo Comput
30. Zaffran J, Toroker MC (2016) Designing efficient doped NiOOH catalysts for water splitting
with first principles calculations. Chem Select 1:911–916
31. Heyd J, Scuseria GE, Ernzerhof M (2003) Hybrid functionals based on a screened coulomb
potential. J Chem Phys 118:8207–8215
32. Grimme S (2006) Semiempirical Gga-type density functional constructed with a long-range
dispersion correction. J Comput Chem 27:1787–1799
33. Blöchl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953–17979
34. Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave
method. Phys Rev B 59:1758–1775
35. Casas-Cabanas M, Canales-Vázquez J, Rodríguez-Carvajal J, Palacín MR (2007) Deciphering
the structural transformations during nickel oxyhydroxide electrode operation. J Am Chem
Soc 129: 5840–5842
36. 36Oliva P, Leonardi J, Laurent JF, Delmas C, Braconnier JJ, Figlarz M, Fievet F, Guibert A D
(1982) J Power Sour 8:229–255
37. Delaplane RG, Ibers JA, Ferraro JR, Rush JJ (1969) Diffraction and spectroscopic studies of
the cobaltic acid system HCoC2–DCoO2. J Chem Phys 50:1920–1927
38. Chen J, Selloni A (2013) First principles study of cobalt (Hydr)oxides under electrochemical
conditions. J Phys Chem C 117:20002–20006
39. Doyle AD, Bajdich M, Vojvodic A (2017) Theoretical insights to bulk activity towards oxygen
evolution in oxyhydroxides. Catal Lett 147:1533–1539
40. Fidelsky V, Butera V, Zaffran J, Toroker MC (2016) Three fundamental questions on one of
our best water oxidation catalysts: a critical perspective. Theoret Chem Acc 135:162
41. Álvarez-Moreno M, de Graaf C, López N, Maseras F, Poblet JM, Bo C (2015) Managing
the computational chemistry big data problem: the Iochem-Bd platform. J Chem Inf Model
55:95–103
42. Costanzo F (2016) Effect of doping [small beta]-NiOOH with Co on the catalytic oxidation of
water: DFT+U calculations. Phys Chem Chem Phys 18:7490–7501
43. Momma K, Izumi F (2011) Vesta 3 for three-dimensional visualization of crystal, volumetric
and morphology data. J Appl Crystallogr 44:1272–1276
44. Goldsmith ZK, Harshan AK, Gerken JB, Vörös M, Galli G, Stahl SS, Hammes-Schiffer S
(2017) Characterization of nife oxyhydroxide electrocatalysts by integrated electronic structure
calculations and spectroelectrochemistry. Proc Natl Acad Sci 114:3050–3055
23
22. Kresse G, Hafner J (1993) Ab initio molecular dynamics for liquid metals. Phys Rev B 47:558–
561
23. Kresse G, Furthmüller J (1996) Efficiency of Ab-initio total energy calculations for metals and
semiconductors using a plane-wave basis set. Comp Mater Sci 6:15–50
24. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple.
Phys Rev Lett 77:3865–3868
25. 25Dudarev SL, Botton GA, Savrasov SY, Humphreys CJ, Sutton AP (1998) Electron-energyloss spectra and the structural stability of nickel oxide: an LSDA+ U study. Phys Rev B 57:1505–
1509
26. Li Y-F, Selloni A (2014) Mosaic texture and double C-axis periodicity of B-NiOOH: insights
from first-principles and genetic algorithm calculations. J Phys Chem Lett 5:3981–3985
27. Tkalych AJ, Yu K, Carter EA (2015) Structural and electronic features of B-Ni(OH)2 and
B-NiOOH from first principles. J Phys Chem C 119:24315–24322
28. Fidelsky V, Caspary Toroker M (2016) Engineering band edge positions of nickel oxyhydroxide
through facet selection. J Phys Chem C 120:8104–8108
29. 29Zaffran J, Caspary Toroker M (2016) Benchmarking density functional theory based methods
to model NiOOH material properties: Hubbard and Van Der Waals Corrections Vs hybrid
functionals. J Chem Theo Comput
30. Zaffran J, Toroker MC (2016) Designing efficient doped NiOOH catalysts for water splitting
with first principles calculations. Chem Select 1:911–916
31. Heyd J, Scuseria GE, Ernzerhof M (2003) Hybrid functionals based on a screened coulomb
potential. J Chem Phys 118:8207–8215
32. Grimme S (2006) Semiempirical Gga-type density functional constructed with a long-range
dispersion correction. J Comput Chem 27:1787–1799
33. Blöchl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953–17979
34. Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave
method. Phys Rev B 59:1758–1775
35. Casas-Cabanas M, Canales-Vázquez J, Rodríguez-Carvajal J, Palacín MR (2007) Deciphering
the structural transformations during nickel oxyhydroxide electrode operation. J Am Chem
Soc 129: 5840–5842
36. 36Oliva P, Leonardi J, Laurent JF, Delmas C, Braconnier JJ, Figlarz M, Fievet F, Guibert A D
(1982) J Power Sour 8:229–255
37. Delaplane RG, Ibers JA, Ferraro JR, Rush JJ (1969) Diffraction and spectroscopic studies of
the cobaltic acid system HCoC2–DCoO2. J Chem Phys 50:1920–1927
38. Chen J, Selloni A (2013) First principles study of cobalt (Hydr)oxides under electrochemical
conditions. J Phys Chem C 117:20002–20006
39. Doyle AD, Bajdich M, Vojvodic A (2017) Theoretical insights to bulk activity towards oxygen
evolution in oxyhydroxides. Catal Lett 147:1533–1539
40. Fidelsky V, Butera V, Zaffran J, Toroker MC (2016) Three fundamental questions on one of
our best water oxidation catalysts: a critical perspective. Theoret Chem Acc 135:162
41. Álvarez-Moreno M, de Graaf C, López N, Maseras F, Poblet JM, Bo C (2015) Managing
the computational chemistry big data problem: the Iochem-Bd platform. J Chem Inf Model
55:95–103
42. Costanzo F (2016) Effect of doping [small beta]-NiOOH with Co on the catalytic oxidation of
water: DFT+U calculations. Phys Chem Chem Phys 18:7490–7501
43. Momma K, Izumi F (2011) Vesta 3 for three-dimensional visualization of crystal, volumetric
and morphology data. J Appl Crystallogr 44:1272–1276
44. Goldsmith ZK, Harshan AK, Gerken JB, Vörös M, Galli G, Stahl SS, Hammes-Schiffer S
(2017) Characterization of nife oxyhydroxide electrocatalysts by integrated electronic structure
calculations and spectroelectrochemistry. Proc Natl Acad Sci 114:3050–3055