Atomic scale simulations of heterogeneous electrocatalysis: recent advances

References

• K. Honkala, A. Hellman, I.N. Remediakis, A. Logadóttir, A. Carlsson, S. Dahl, C.H. Christensen and J.K. Nørskov, Science 307 (2005) p.555.
   PubMed Web of Science ®Google Scholar
• J.K. Nørskov, F. Abild-Pedersen, F. Studt and T. Bligaard, Proc. Natl. Acad. Sci. USA 108 (2011) p.937.
   PubMed Web of Science ®Google Scholar
• J.K. Nørskov, T. Bligaard, J. Rossmeisl and C.H. Christensen, Nat. Chem. 1 (2009) p.37.
   PubMed Web of Science ®Google Scholar
• J. Rossmeisl, J. Greeley and G.S. Karlberg, Electrocatalysis and catalyst screening from density functional theory calculations, in Fuel Cell Catalysis: A Surface Science Approach, M.T.M. Koper, ed., Wiley, Hoboken, NJ, 2009. p.55. doi:10.1002/9780470463772.ch3
   Google Scholar
• A. Gross and S. Schnur, Computational chemistry applied to reactions in electrocatalysis, In Catalysis in Electrochemistry: From Fundamentals to Strategies for Fuel Cell Development, E. Santos and W. Schmicklereds. Wiley, Hoboken, NJ, 2011. (chapter 5)
   Google Scholar
• J.E. Mueller, D. Fantauzzi and T. Jacob, Multiscale modeling of electrochemical systems, In Electrocatalysis, R.C. Alkire, D.M. Kolb, L.A. Kibler and J. Lipkowski, eds., Vol. 4, Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2013. doi:10.1002/9783527680436.ch1
   Google Scholar
• Y. Zheng, Y. Jiao, M. Jaroniec and S.Z. Qiao, Angew. Chem. Int. Ed. 54 (2015) p.52.
   PubMed Web of Science ®Google Scholar
• M. Nielsen, M.E. Björketun, M.H. Hansen and J. Rossmeisl, Surf. Sci. 631 (2015) p.2.
   Web of Science ®Google Scholar
• E. Skúlason, Procedia Comp. Sci. 51 (2015) p.1887.
   Google Scholar
• D.C. Grahame, Chem. Rev. 41 (1947) p.441.
   PubMed Web of Science ®Google Scholar
• J.O.M. Bockris, M.A.V. Devanthan and K. Muller, Proc. Roy. Soc, Ser. A. 274 (1963), p.55.
   Google Scholar
• S. Trasatti, Electrochim. Acta 36 (1991) p.1659.
   Web of Science ®Google Scholar
• C.D. Taylor, S.A. Wasileski, J.S. Filhol and M. Neurock, Phys. Rev. B 73 (2006) p.165402.
   Web of Science ®Google Scholar
• E. Skúlason, G.S. Karlberg, J. Rossmeisl, T. Bligaard, J. Greeley, H. Jónsson and J.K. Nørskov, Phys. Chem. Chem. Phys. 9 (2007) p.3241.
   PubMed Web of Science ®Google Scholar
• V. Tripković, M. Björketun, E. Skúlason, J.K. Nørskov and J. Rossmeisl, Phys. Rev. B 84 (2011) p.115452.
   Web of Science ®Google Scholar
• T. Matsui, Y. Kitagawa, M. Okumura, Y. Shigeta and S. Sakaki, J. Comput. Chem. 5 (2013) p.21.
   Google Scholar
• S. Gudmundsdóttir, W. Tang, G. Henkelman, H. Jónsson and E. Skúlason, J. Chem. Phys. 137 (2012) p.164705.
   PubMed Web of Science ®Google Scholar
• J. Rossmeisl, J.K. Nørskov, C. Taylor, M. Janik and M. Neurock, J. Phys. Chem. B 110 (2006) p.21833.
   PubMed Web of Science ®Google Scholar
• I. Hamada and Y. Morikawa, J. Phys. Chem. C 112 (2008) p.10889.
   Web of Science ®Google Scholar
• E. Skúlason, V. Tripković, M.E. Björketun, S. Gudmundsdóttir, G. Karlberg, J. Rossmeisl, T. Bligaard, H. Jónsson and J.K. Nørskov, J. Phys. Chem. C 114 (2010) p.18182.
   Web of Science ®Google Scholar
• S. Gudmundsdóttir, E. Skúlason and H. Jónsson, Phys. Rev. Lett. 108 (2012) p.156101.
   PubMed Web of Science ®Google Scholar
• S. Gudmundsdóttir, E. Skúlason, K.-J. Weststrate, L. Juurlink and H. Jónsson, Phys. Chem. Chem. Phys. 15 (2013) p.6323.
   PubMed Web of Science ®Google Scholar
• P. Vassilev, R.A. van Santen and M.T.M. Koper, J. Chem. Phys. 122 (2005) p.054701.
   PubMed Web of Science ®Google Scholar
• A. Roudgar and A. Gross, Chem. Phys. Lett. 409 (2005) p.157.
   Web of Science ®Google Scholar
• M. Otani, I. Hamada, O. Sugino, Y. Morikawa, Y. Okamoto and T. Ikeshoji, Phys. Chem. Chem. Phys. 10 (2008) p.3609.
   PubMed Web of Science ®Google Scholar
• J.K. Nørskov, J. Rossmeisl, A. Logadóttir, L. Lindqvist, J.R. Kitchin, T. Bligaard and H. Jónsson, J. Phys. Chem. B 108 (2004) p.17886.
   Web of Science ®Google Scholar
• A.U. Nilekar and M. Mavrikakis, Surf. Sci. 602 (2008) p.L89.
   Web of Science ®Google Scholar
• V. Tripković, E. Skúlason, S. Siahrostami, J.K. Nørskov and J. Rossmeisl, Electrochimica Acta 55 (2010) p.7975.
   Web of Science ®Google Scholar
• E. Skúlason, T. Bligaard, S. Gudmundsdóttir, F. Studt J. Rossmeisl, F. Abild-Pedersen, T. Vegge, H. J\’{o}nsson and J.K. N{\o}rskov, Phys. Chem. Chem. Phys. 14 (2012) p.1235.
   PubMed Web of Science ®Google Scholar
• J. Hussain, E. Skúlason and H. Jónsson, Procedia Comp. Sci. 51 (2015) p.1865.
   Google Scholar
• Y. Abghoui, A.L. Garden, V.F. Hlynsson, S. Bjorgvinsdóttir, H. Ólafsdóttir and E. Skúlason, Phys. Chem. Chem. Phys. 17 (2015) p.4909.
   PubMed Web of Science ®Google Scholar
• Y. Abghoui, A.L. Garden, J.G. Howalt, T. Vegge and E. Skúlason, ACS Catal. 6 (2016) p.635.
   Web of Science ®Google Scholar
• J. Hussain, H. Jónsson and E. Skúlason, Faraday Discuss. R. Soc. 195 (2016) p.619.
   PubMed Web of Science ®Google Scholar
• J. Hussain, H. Jónsson and E. Skúlason, Calculations of the rate of Hydrocarbon and Alcohol formation in CO₂ Electroreduction, (Submitted for Publication).
   Google Scholar
• Y. Hori, Modern Aspects of Electrochemistry, Vol. 42, C.G. Vayenas, R.E. White and M.E. Gamboa-Aldeco, eds., Springer, New York, NY, 2008, p.89.
   Google Scholar
• K.P. Kuhl, T. Hatsukade, E.R. Cave, D.N. Abram, J. Kibsgaard and T.F. Jaramillo, J. Am. Chem. Soc. 136 (2014) p.14107.
   PubMed Web of Science ®Google Scholar
• K.J.P. Schouten, Y. Kwon, C.J.M. van der Ham, Z. Qin and M.T.M. Koper, Chem. Sci. 2 (2011) p.1902.
   Web of Science ®Google Scholar
• K.P. Kuhl, E.R. Cave, D.N. Abram and T.F. Jaramillo, Energy Environ. Sci. 5 (2012) p.7050.
   Web of Science ®Google Scholar
• A.A. Peterson, F. Abild-Pedersen, F. Studt, J. Rossmeisl and J.K. Nørskov, Energy Environ. Sci. 3 (2010) p.1311.
   Web of Science ®Google Scholar
• W.J. Durand, A.A. Peterson, F. Studt, F. Abild-Pedersen and J.K. Nørskov, Surf. Sci. 605 (2011) p.1354.
   Web of Science ®Google Scholar
• A.A. Peterson and J.K. Nørskov, J. Phys. Chem. Lett. 3 (2012) p.251.
   Web of Science ®Google Scholar
• J.S. Filhol and M. Neurock, Angew. Chem. Int. Ed. 45 (2006) p.402.
   PubMed Web of Science ®Google Scholar
• D. Cao, G.-Q. Lu, A. Wieckowski, S.A. Wasileski and M. Neurock, J. Phys. Chem. B 109 (2005) p.11622.
   PubMed Web of Science ®Google Scholar
• M. Otani and O. Sugino, Phys. Rev. B 73 (2006) p.115407.
   Web of Science ®Google Scholar
• O. Sugino, I. Hamada, M. Otani, Y. Morikawa, T. Ikeshoji and Y. Okamoto, Surf. Sci. 601 (2007) p.5237.
   Web of Science ®Google Scholar
• M. Otani, I. Hamada, O. Sugino, Y. Morikawa, Y. Okamoto and T. Ikeshoji, J. Phys. Soc Jpn. 77 (2008) p.024802.
   Google Scholar
• R. Jinnouchi and A.B. Anderson, J. Phys. Chem. C 112 (2008) p.8747.
   Web of Science ®Google Scholar
• R. Jinnouchi and A.B. Anderson, Phys. Rev. B 77 (2008) p.245417.
   Web of Science ®Google Scholar
• G. Fisicaro, L. Genovese, O. Andreussi, N. Marzari and S. Goedecker, J. Chem. Phys. 144 (2016) p.014103.
   PubMed Web of Science ®Google Scholar
• C. Shi, C.P. O’Grady, A.A. Peterson, H.A. Hansen and J.K. Nørskov, Phys. Chem. Chem. Phys. 15 (2013) p.7114.
   PubMed Web of Science ®Google Scholar
• X. Nie, M.R. Esopi, M.J. Janik and A. Asthagiri, Angew. Chem. Int. Ed. 52 (2013) p.2459.
   PubMed Web of Science ®Google Scholar
• T. Cheng, H. Xiao and W.A. Goddard III, J. Phys. Chem. Lett. 6 (2015) p.4767.
   PubMed Web of Science ®Google Scholar
• H. Xiao, T. Cheng, W.A. Goddard III and R. Sundararaman, J. Am. Chem. Soc. 138 (2016) p.483.
   PubMed Web of Science ®Google Scholar
• H. Jónsson, G. Mills and K.W. Jacobsen, Nudged elastic band method for finding minimum energy paths of transitions, in Classical and Quantum Dynamics in Condensed Phase Simulations, B.J. Berne, G. Ciccotti and D.F. Coker, eds., World Scientific, Singapore, 1998, p.385.
   Google Scholar
• G. Henkelman, B.P. Uberuaga and H. Jónsson, J. Chem. Phys. 113 (2000) p.9901.
   Web of Science ®Google Scholar
• G. Henkelman and H. Jónsson, J. Chem. Phys. 113 (2000) p.9978.
   Web of Science ®Google Scholar
• S. Smidstrup, A. Pedersen, K. Stokbro and H. Jónsson, J. Chem. Phys. 140 (2014) p.214106.
   PubMed Web of Science ®Google Scholar
• A.A. Peterson, J. Chem. Phys. 145 (2016) p.074106.
   PubMed Web of Science ®Google Scholar
• O.-P. Koistinen, E. Maras, A. Vehtari and H. Jónsson, Nanosyst. Phys. Chem. Math. 7 (2016) p.925.
   Google Scholar
• S. Smidstrup, T. Ghosh, E.\"{O}. Jónsson, K. Stokbro and H. Jónsson, Simulation of a Semi-infinite Solid Using a Green Function Method, (in Peparation).
   Google Scholar
• W.B. Schneider and A.A. Auer, Beilstein J. Nanotechnol. 5 (2014) p.668.
   PubMed Web of Science ®Google Scholar
• K.T. Wikfeldt, E.R. Batista, F.D. Vila and H. Jónsson, Phys. Chem. Chem. Phys. 15 (2013) p.16542.
   PubMed Web of Science ®Google Scholar
• J. Enkovaara, C. Rostgaard, J.J. Mortensen, et al., J. Phys.: Condens. Matt. 22 (2010), p.253202.
   PubMed Web of Science ®Google Scholar
• H. Jónsson, Proc. Natl. Acad. Sci. 108 (2011) p.944.
   PubMed Web of Science ®Google Scholar
• A. Pedersen, L.J. Karssemeijer, H.M. Cuppen and H. Jónsson, J. Phys. Chem. C 119 (2015) p.16528.
   Web of Science ®Google Scholar
• E.R. Batista and H. Jónsson, Comput. Mater. Sci. 20 (2001) p.325.
   Web of Science ®Google Scholar
• A. Pedersen and H. Jónsson, Acta Mater. 57 (2009) p.4036.
   Web of Science ®Google Scholar
• K. Letchworth-Weaver and T.A. Arias, Phys. Rev. B 86 (2012) p.075140.
   Web of Science ®Google Scholar
• X. Cheng, Y. Zhang, E.Ö. Jónsson, H. Jónsson and P.M. Weber, Nat. Comm. 7 (2016) p.11013.
   PubMed Web of Science ®Google Scholar
• H. Gudmundsdóttir, E.Ö. Jónsson and H. Jónsson, New J. Phys. 17 (2015) p.083006.
   Web of Science ®Google Scholar
• J.P. Perdew and A. Zunger, Phys. Rev. B 23 (1981) p.5048.
   Web of Science ®Google Scholar
• S. Lehtola and H. Jónsson, J. Chem. Theory Comp. 10 (2014), p.5324; 11 839 (2015); 11 5052 (2015).
   PubMed Web of Science ®Google Scholar