Ab initio simulations of water/metal interfaces

A Groß, S Sakong - Chemical reviews, 2022 - ACS Publications
Structures and processes at water/metal interfaces play an important technological role in
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …

Water at interfaces

O Björneholm, MH Hansen, A Hodgson… - Chemical …, 2016 - ACS Publications
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 …

Ultralow-loading platinum-cobalt fuel cell catalysts derived from imidazolate frameworks

L Chong, J Wen, J Kubal, FG Sen, J Zou, J Greeley… - science, 2018 - science.org
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 …

Synergistic Co─ Ir/Ru composite electrocatalysts impart efficient and durable oxygen evolution catalysis in acid

L Chong, J Wen, E Song, Z Yang… - Advanced Energy …, 2023 - Wiley Online Library
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 …

Direct methane to methanol: the selectivity–conversion limit and design strategies

AA Latimer, A Kakekhani, AR Kulkarni, JK Nørskov - Acs Catalysis, 2018 - ACS Publications
Currently, methane is transformed into methanol through the two-step syngas process,
which requires high temperatures and centralized production. While the slightly exothermic …

Molecular adsorption at Pt (111). How accurate are DFT functionals?

S Gautier, SN Steinmann, C Michel… - Physical Chemistry …, 2015 - pubs.rsc.org
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 …

The many faces of heterogeneous ice nucleation: Interplay between surface morphology and hydrophobicity

M Fitzner, GC Sosso, SJ Cox… - Journal of the American …, 2015 - ACS Publications
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 …

Modeling adsorption and reactions of organic molecules at metal surfaces

W Liu, A Tkatchenko, M Scheffler - Accounts of chemical research, 2014 - ACS Publications
Conspectus The understanding of adsorption and reactions of (large) organic molecules at
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

SK Natarajan, J Behler - Physical Chemistry Chemical Physics, 2016 - pubs.rsc.org
Solid–liquid interfaces have received considerable attention in recent years due to their
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

C Vericat, ME Vela, G Corthey, E Pensa, E Cortés… - Rsc Advances, 2014 - pubs.rsc.org
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 …