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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 …
Water at interfaces
The interfaces of neat water and aqueous solutions play a prominent role in many
technological processes and in the environment. Examples of aqueous interfaces are …
technological processes and in the environment. Examples of aqueous interfaces are …
Ultralow-loading platinum-cobalt fuel cell catalysts derived from imidazolate frameworks
Achieving high catalytic performance with the lowest possible amount of platinum is critical
for fuel cell cost reduction. Here we describe a method of preparing highly active yet stable …
for fuel cell cost reduction. Here we describe a method of preparing highly active yet stable …
Synergistic Co─ Ir/Ru composite electrocatalysts impart efficient and durable oxygen evolution catalysis in acid
Exploring highly active and robust catalysts, which have low precious metal content, to boost
the kinetically sluggish oxygen evolution reaction (OER) is a key concern for hydrogen …
the kinetically sluggish oxygen evolution reaction (OER) is a key concern for hydrogen …
Direct methane to methanol: the selectivity–conversion limit and design strategies
Currently, methane is transformed into methanol through the two-step syngas process,
which requires high temperatures and centralized production. While the slightly exothermic …
which requires high temperatures and centralized production. While the slightly exothermic …
Molecular adsorption at Pt (111). How accurate are DFT functionals?
Molecular chemisorption at a metal surface is a key step for many processes, such as
catalysis, electrochemistry, surface treatment, tribology and friction. Modeling with density …
catalysis, electrochemistry, surface treatment, tribology and friction. Modeling with density …
The many faces of heterogeneous ice nucleation: Interplay between surface morphology and hydrophobicity
What makes a material a good ice nucleating agent? Despite the importance of
heterogeneous ice nucleation to a variety of fields, from cloud science to microbiology, major …
heterogeneous ice nucleation to a variety of fields, from cloud science to microbiology, major …
Modeling adsorption and reactions of organic molecules at metal surfaces
Conspectus The understanding of adsorption and reactions of (large) organic molecules at
metal surfaces plays an increasingly important role in modern surface science and …
metal surfaces plays an increasingly important role in modern surface science and …
Neural network molecular dynamics simulations of solid–liquid interfaces: water at low-index copper surfaces
Solid–liquid interfaces have received considerable attention in recent years due to their
central role in many technologically relevant fields like electrochemistry, heterogeneous …
central role in many technologically relevant fields like electrochemistry, heterogeneous …
Self-assembled monolayers of thiolates on metals: a review article on sulfur-metal chemistry and surface structures
A review article on fundamental aspects of thiolate self-assembled monolayers (SAMs) on
the (111) and (100) surfaces of the Cu and Ni groups is presented. In particular this work is …
the (111) and (100) surfaces of the Cu and Ni groups is presented. In particular this work is …