Publikationen
- Axel Groß and Ludwig A. Kibler, Elementary reaction steps in Electrocatalysis: Theory meets experiment, Foreword of a Special Issue of Electrocatalysis, Electrocatal. 8, 499-500 (2017).
[ Preprint , Electrocatalysis online ] - A. Abdelrahman, J.M. Hermann, L.A. Kibler, Electrocatalytic Oxidation of Formate and Formic Acid on Platinum and Gold: Study of pH Dependence with Phosphate Buffers, Electrocatal. 8, 509–517 (2017).
[Electrocatalysis online ] - A. Ignaczak, R. Nazmutdinov, A. Goduljan, L.M. de Campos Pinto, F. Juarez, P. Quaino, G. Belleti, E. Santos, W. Schmickler, Oxygen Reduction in Alkaline Media—a Discussion, Electrocatal. 8, 554–564 (2017). (2017).
[ Electrocatalysis online ] - Sung Sakong and Axel Groß, Methanol oxidation on Pt(111) from first-principles in heterogeneous and electro-catalysis, Electrocatal. 8, 577-586 (2017).
[ Preprint , Electrocatalysis online ] - Sung Sakong, Julia M. Fischer, David Mahlberg, R. Jürgen Behm and Axel Groß, Influence of step and island edges on local adsorption properties: Hydrogen adsorption on Pt monolayer island modified Ru(0001) electrodes, Electrocatal. 8, 530-539 (2017).
[ Preprint , Electrocatalysis online ] - Xiaohang Lin, Florian Gossenberger, and Axel Groß, Ionic adsorbate structures on metal electrodes calculated from first principles, Ind. Eng. Chem. Res. 55, 11107-11113 (2016); Special Issue on Best Presentations ACS 2016 - San Diego.
[ Preprint , I&EC Research online , Virtual Special Issue ] - Julia M. Fischer, David Mahlberg, Tanglaw Roman, and Axel Groß, Water adsorption on bimetallic PtRu/Pt(111) surface alloys, Proc. R. Soc. A 472, 20160618 (2016).
[ Preprint , Proceedings A online ] - Florian Gossenberger, Tanglaw Roman and Axel Groß , Hydrogen and halide co-adsorption on Pt(111) in an electrochemical environment: a computational perspective, Electrochim. Acta 216, 152-159 (2016).
[ Preprint , Electrochim. Acta online ] - Sung Sakong and Axel Groß, The importance of the electrochemical environment in the electro-oxidation of methanol on Pt(111), ACS Catal. 6, 5575 (2016).
[ ACS article on Request , ACS Catal. online ] - Sung Sakong, Katrin Forster-Tonigold, and Axel Groß, The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles, J. Chem. Phys. 144, 194701 (2016); JCP featured article.
[ Preprint , JCP online ] - K.M. Schüttler, L.A. Mancera, T. Diemant, A. Groß, and R.J. Behm, Interaction of CO with PtxAg1-x/Pt(111) surface alloys: More than dilution by Ag atoms, Surf. Sci. 650, 237-254 (2016).
[ Preprint , Surf. Sci. online ] - Sung Sakong, Maryam Naderian, Kiran Mathew, Richard G. Hennig, and Axel Groß , Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method, J. Chem. Phys. 142, 234107 (2015).
[ Preprint , JCP online] - Florian Gossenberger, Tanglaw Roman, and Axel Groß, Equilibrium coverage of halides on metal electrodes, Surf. Sci. 631, 17-22 (2015).
[Preprint, Surf. Sci. online] - Nicolas Hörmann, Markus Jäckle, Florian Gossenberger, Tanglaw Roman, Katrin Forster-Tonigold, Maryam Naderian, Sung Sakong, and Axel Groß, Some challenges in the first-principles modeling of structures and processes in electrochemical energy storage and transfer, J. Power Sources 275, 531-538 (2015).
[ Preprint , J. Power Sources online] - Tanglaw Roman, Florian Gossenberger, Katrin Forster-Tonigold, and Axel Groß, Halide adsorption on close-packed metal electrodes, PhysChemChemPhys 16, 13630-13634 (2014).
[Preprint, PCCP online ] - Florian Gossenberger, Tanglaw Roman, Katrin Forster-Tonigold, and Axel Groß, Change of the work function of platinum electrodes induced by halide adsorption, Beilstein J. Nanotechnol. 5, 152-161 (2014).
[Preprint, BJNano online, Article ] - Axel Groß, Florian Gossenberger, Xiaohang Lin, Maryam Naderian, Sung Sakong, and Tanglaw Roman, Water structures at metal electrodes studied by ab initio molecular dynamics simulations, J. Electrochem. Soc. 161, E3015-E3020 (2014).
[Preprint , JES online] - P. Quaino, N. Luque, G. Soldano, R. Nazmutdinov, E. Santos, T. Roman, A. Lundin, A. Groß, and W. Schmickler, Solvated protons in density functional theory - a few examples , Electrochim. Acta 105, 248-253 (2013).
[Preprint, Electrochim. Acta online] - M.D. Arce, P. Quaino, and E. Santos, Electronic changes at the Pt(111) interface induced by the adsorption of OH species, Catal. Today. 202, 120–127 (2013).
[Catalysis Today online ] - Tanglaw Roman and Axel Groß, Periodic density-functional theory calculations on work-function changes induced by adsorption of halogens on Cu(111), Phys. Rev. Lett. 110, 156804 (2013).
[Preprint, PRL online] - Tanglaw Roman and A. Groß, Structure of water layers on hydrogen-covered Pt electrodes, Catal. Today. 202, 183–190 (2013).
[Preprint, Catalysis Today online ] - E. Santos, L.M.C. Pinto, G. Soldano, A.F. Innocente, A.C.D. Ângelo, W. Schmickler, Hydrogen oxidation on ordered intermetallic phases of platinum and tin - a combined experimental and theoretical study, Catal. Today. 202, 191–196 (2013).
[Catalysis Today online ] - A.K. Engstfeld, S. Beckord, C.U. Lorenz, and R.J. Behm, Growth of bimetallic PtRu clusters on Ru(0001) supported monolayer graphene films, Chem. Phys. Chem., 13, 3313-3319 (2012)
[ ChemPhysChem online] - L. Mancera, R.J. Behm, and A. Groß, Structure and local reactivity of PdAg/Pd(111) surface alloys, PhysChemChemPhys 15, 1497–1508 (2013).
[Preprint, PCCP online] - A. Groß, Ab initio molecular dynamics study of H2 adsorption on sulfur- and chlorine-covered Pd(100) , Surf. Sci. 608, 249–254 (2013).
[Preprint, Surface Science online ] - P. Quaino, N. B. Luque, R. Nazmutdinov, E. Santos, and W. Schmickler, Why is gold such a good catalyst for oxygen reduction in alkaline media?, Angew. Chem. Int. Ed. 51, 12997–13000 (2012). VIP Paper
[Angewandte online ] - S. Sakong, C. Mosch, A. Lozano, H.F. Busnengo, and A. Groß, Lowering reaction barriers in surface reactions through concerted reaction mechanisms, ChemPhysChem 13, 3467–3471 (2012).
[Preprint, ChemPhysChem online ] - A.P. Farkas, T. Diemant, J. Bansmann, and R.J. Behm, The adsorption of oxygen and coadsorption of CO and oxygen on structurally well defined PdAg/Pd(111) surface alloys, Chem. Phys. Chem. 13, 3516-3525 (2012)
[ ChemPhysChem online ] - A.K. Engstfeld, S. Beckord, C.U. Lorenz, and R.J. Behm, Growth of bimetallic PtRu clusters on Ru(0001) supported monolayer graphene films,Chem. Phys. Chem. 13, 3313-3319 (2012).
[ ChemPhysChem online ] - Wei Zhao, Z. Jusys, and R.J Behm, Complete Quantitative online Analysis of Methanol Electrooxidation Products via Electron Impact and Electrospray Ionization Mass Spectrometry, Anal. Chem. 84, 5479–5483 (2012)
[ Anal. Chem. online ] - H. Hartmann, T. Diemant, J. Bansmann, and R.J. Behm, Interaction of CO and deuterium with bimetallic, monolayer Pt island / film covered Ru(0001) surfaces,Phys. Chem. Chem. Phys. 14, 10919-10934 (2012)
[ PCCP online ] - M. Eyrich, T. Diemant, H. Hartmann, J. Bansmann, and R.J. Behm, Interaction of CO with structurally well defined monolayer PtAu/Pt(111), J. Phys. Chem. C 116, 11154-11165 (2012)
[ JPCC online] - E. Santos, P. Quaino, and W. Schmickler, Theory of Electrocatalysis: Hydrogen Evolution and more, PhysChemChemPhys 14, 11224 (2012).
- P. Quaino, M.D. Arce, E. Santos, W. Schmickler, A first principles study of the hydrogen reaction in alkaline media: OH effect, Int. J. Hydrogen Energy 37, 14796 (2012).
- P. Quaino, E. Santos, H. Wolfschmidt, M.A. Montero, U. Stimming, Theory meets experiment: Electrocatalysis of hydrogen oxidation/evolution at Pd–Au nanostructures , Catal. Today 177, 55-63 (2011).
[Preprint , Catalysis Today online ] - E. Santos, P. Hindelang, P. Quaino, and W. Schmickler, A model for the Heyrovsky reaction as the second step in hydrogen evolution, PhysChemChemPhys 13, 6992 (2011).
[ PCCP online] - G. Soldano, E. Santos and W. Schmickler, Intrinsic stability and hydrogen affinity of pure and bimetallic nanowires, J. Chem. Phys. 143 (2011) 174106.
- W. Schmickler, E. Santos, P. Quaino, G. Soldano, P.Hindelang, E. Schulz, Hydrogen electrocatalysis on single crystals and on nanostructured electrodes, ChemPhysChem 12, 2274 (2011).
- W. Zhao, Z. Jusys, and R.J. Behm, Quantitative on-line Detection of Volatile and Non-volatile Methanol Electrooxidation Products by Combined Electron Impact Mass Spectrometry and Electrospray Ionization Mass Spectrometry, ECS Transaction 35, 9-19 (2011).
[ ECS Transactions online]