A systematic DFT study of hydrogen diffusion on transition metal surfaces
暂无分享,去创建一个
[1] M. Mavrikakis,et al. Hydrogen adsorption, absorption and diffusion on and in transition metal surfaces: A DFT study , 2012 .
[2] J. Nørskov,et al. Quantum Motion of Chemisorbed Hydrogen on Ni Surfaces , 1983 .
[3] J. Nørskov,et al. Effective-medium theory of chemical binding: Application to chemisorption , 1980 .
[4] P. Ross,et al. Surface science studies of model fuel cell electrocatalysts , 2002 .
[5] G. Wahnström,et al. Activation energies for quantum diffusion of hydrogen in metals and on metal surfaces using delocalized nuclei within the density-functional theory. , 2004, Physical review letters.
[6] H. Jónsson,et al. Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode. , 2007, Physical chemistry chemical physics : PCCP.
[7] G. Wahnström,et al. Quantum treatment of H adsorbed on a Pt(111) surface , 2001 .
[8] M. Mavrikakis,et al. Surface and subsurface hydrogen: adsorption properties on transition metals and near-surface alloys. , 2005, The journal of physical chemistry. B.
[9] Xiangdong Zhu,et al. Diffusion of Hydrogen on Ni(111) over a Wide Range of Temperature: Exploring Quantum Diffusion on Metals , 1997 .
[10] G. Wahnström,et al. Hydrogen tunneling on a metal surface: A density-functional study of H and D atoms on Cu(001) , 2005 .
[11] H. Jónsson,et al. Reentrant mechanism for associative desorption: H2/Pt(110)-(1×2). , 2012, Physical review letters.
[12] Hannes Jónsson,et al. Simulation of surface processes , 2011, Proceedings of the National Academy of Sciences.
[13] Gregory K. Schenter,et al. Generalized path integral based quantum transition state theory , 1997 .
[14] J. Nørskov,et al. Ammonia Synthesis from First-Principles Calculations , 2005, Science.
[15] G. Olah,et al. Chemical recycling of carbon dioxide to methanol and dimethyl ether: from greenhouse gas to renewable, environmentally carbon neutral fuels and synthetic hydrocarbons. , 2009, The Journal of organic chemistry.
[16] K. B. Whaley,et al. Quantum diffusion of hydrogen on metal surfaces , 1986 .
[17] J. Nørskov,et al. Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals , 1999 .
[18] A. Gross,et al. Hydrogen dissociation dynamics on precovered Pd surfaces: Langmuir is still right. , 2007, Physical review letters.
[19] Ture R. Munter,et al. Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces. , 2007, Physical review letters.
[20] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[21] G. Henkelman,et al. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points , 2000 .
[22] G. Wahnström,et al. Quantum motion of hydrogen on Cu(001) using first-principles calculations , 2004 .
[23] John B. Shoven,et al. I , Edinburgh Medical and Surgical Journal.
[24] Ho,et al. Direct observation of the quantum tunneling of single hydrogen atoms with a scanning tunneling microscope , 2000, Physical review letters.
[25] Quantum-mechanical calculation of H on Ni(001) using a model potential based on first-principles calculations , 1997 .
[26] F. Illas,et al. When Langmuir is too simple: H2 dissociation on Pd(111) at high coverage. , 2004, Physical review letters.
[27] Philip N. Ross,et al. TEMPERATURE-DEPENDENT HYDROGEN ELECTROCHEMISTRY ON PLATINUM LOW-INDEX SINGLE-CRYSTAL SURFACES IN ACID SOLUTIONS , 1997 .
[28] J. Nørskov,et al. Why gold is the noblest of all the metals , 1995, Nature.
[29] T. Ala‐Nissila,et al. Energetics and vibrational states for hydrogen on Pt(111). , 2002, Physical review letters.
[30] H. Jónsson,et al. Predicting catalysis: understanding ammonia synthesis from first-principles calculations. , 2006, The journal of physical chemistry. B.
[31] Michele Parrinello,et al. Ab initio path-integral molecular dynamics , 1994 .
[32] A. Graham,et al. Quasielastic helium atom scattering measurements of microscopic diffusional dynamics of H and D on the Pt(111) surface , 1999 .
[33] Wilkins,et al. Adsorption site, adsorption energy and normal vibration frequency of H on Ni(100) via total-energy calculations. , 1985, Physical review letters.
[34] Thomas F. Jaramillo,et al. Identification of Active Edge Sites for Electrochemical H2 Evolution from MoS2 Nanocatalysts , 2007, Science.
[35] A. Gross,et al. Challenges in the first-principles description of reactions in electrocatalysis , 2011 .
[36] Klaus Christmann,et al. Interaction of hydrogen with solid surfaces , 1988 .
[37] G. Henkelman,et al. A climbing image nudged elastic band method for finding saddle points and minimum energy paths , 2000 .
[38] Hannes Jónsson,et al. Path Optimization with Application to Tunneling , 2010, PARA.
[39] Thomas Bligaard,et al. Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations , 2010 .
[40] Monceau,et al. Phase slippage and narrow-band noise in TaS3 at low temperatures. , 1992, Physical review. B, Condensed matter.
[41] J. Nørskov,et al. Universal transition state scaling relations for (de)hydrogenation over transition metals. , 2011, Physical chemistry chemical physics : PCCP.
[42] P. Hohenberg,et al. Inhomogeneous Electron Gas , 1964 .
[43] Frank Moss,et al. Neurons in parallel , 1995, Nature.
[44] Thomas Bligaard,et al. Trends in the exchange current for hydrogen evolution , 2005 .
[45] Quantum diffusion of H/Ni(111) through a Monte Carlo wave function formalism. , 2001, Physical review letters.
[46] J. Light,et al. Surface self-diffusion of hydrogen on Cu(100): A quantum kinetic equation approach , 2000 .
[47] M. Loy,et al. Quantum diffusion of H on Pt(111): step effects. , 2006, Physical review letters.
[48] Tennyson Smith. Measurement of the growth of sub-microscopic fatigue cracks by ellipsometry , 1974 .
[49] W. Goddard,et al. Chemisorption of Atomic Hydrogen on Large-Nickel-Cluster Surfaces , 1979 .