Ab initio simulations of water/metal interfaces
Structures and processes at water/metal interfaces play an important technological role in
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …
Action spectroscopy for single-molecule reactions–Experiments and theory
Y Kim, K Motobayashi, T Frederiksen, H Ueba… - Progress in Surface …, 2015 - Elsevier
We review several representative experimental results of action spectroscopy (AS) of single
molecules on metal surfaces using a scanning tunneling microscope (STM) by M. Kawai's …
molecules on metal surfaces using a scanning tunneling microscope (STM) by M. Kawai's …
The nature of hydrogen adsorption on platinum in the aqueous phase
The thermodynamic state of H2 adsorbed on Pt in the aqueous phase was determined by
kinetic analysis of H2 reacting with D2O to HDO, HD, and D2, and by DFT‐based ab initio …
kinetic analysis of H2 reacting with D2O to HDO, HD, and D2, and by DFT‐based ab initio …
Ionization of water in interfacial electric fields: An electrochemical view
EM Stuve - Chemical Physics Letters, 2012 - Elsevier
High electric fields promote ionization of water, yet relatively little is known about this topic
due to the difficulty of generating such fields. The high field capability of field emitter tips …
due to the difficulty of generating such fields. The high field capability of field emitter tips …
Density functional theory study of the water dissociation on platinum surfaces: general trends
JLC Fajin, MN DS Cordeiro… - The Journal of Physical …, 2014 - ACS Publications
We report a comparative periodic density functional theory study of the reaction of water
dissociation on five platinum surfaces, eg, Pt (111) Pt (100), Pt (110), Pt (211), and Pt (321) …
dissociation on five platinum surfaces, eg, Pt (111) Pt (100), Pt (110), Pt (211), and Pt (321) …
Ethanol and water adsorption on close-packed 3d, 4d, and 5d transition-metal surfaces: a density functional theory investigation with van der Waals correction
P Tereshchuk, JLF Da Silva - The Journal of Physical Chemistry C, 2012 - ACS Publications
Nowadays, there is a great interest in the economic success of direct-ethanol fuel cells;
however, our atomistic understanding of the designing of stable and low-cost catalysts for …
however, our atomistic understanding of the designing of stable and low-cost catalysts for …
In situ identification of non-specific adsorption of alkali metal cations on Pt surfaces and their catalytic roles in alkaline solutions
Alkali metal cations (AM+) have profound influences on catalytic activities of platinum (Pt) in
aqueous solutions, but the underlying mechanisms remain unclear mainly because of …
aqueous solutions, but the underlying mechanisms remain unclear mainly because of …
Density functional theory study of adsorption of H2O, H, O, and OH on stepped platinum surfaces
We report on density functional theory (DFT)-GGA (generalized gradient approximation)
computed adsorption energetics of water and the water-related fragments OH, O, and H on …
computed adsorption energetics of water and the water-related fragments OH, O, and H on …
DFT calculations on H, OH and O adsorbate formations on Pt (111) and Pt (332) electrodes
Density functional theory combined with a modified Poisson–Boltzmann theory (DFT-MPB)
is applied to H, OH and O adsorbate formations on electrified Pt (111) and Pt (332) surfaces …
is applied to H, OH and O adsorbate formations on electrified Pt (111) and Pt (332) surfaces …
Global optimization of adsorbate–surface structures while preserving molecular identity
AA Peterson - Topics in Catalysis, 2014 - Springer
As the complexity of atomistic simulations in catalysis and surface science increases, the
challenge of manually finding the lowest-energy adsorbate–surface geometries grows …
challenge of manually finding the lowest-energy adsorbate–surface geometries grows …