Advanced materials for energy-water systems: the central role of water/solid interfaces in adsorption, reactivity, and transport
The structure, chemistry, and charge of interfaces between materials and aqueous fluids
play a central role in determining properties and performance of numerous water systems …
play a central role in determining properties and performance of numerous water systems …
OH formation and H 2 adsorption at the liquid water–Pt (111) interface
The liquid water–Pt (111) interface is studied with constant temperature ab initio molecular
dynamics to explore the importance of liquid water dynamics of catalytic reactions such as …
dynamics to explore the importance of liquid water dynamics of catalytic reactions such as …
Oxygen permeation resistances and routes in nanoscale ionomer thin film on platinum surface
Understanding the O 2 permeation resistance and its dependence on the material structure
in an ionomer thin film on a platinum surface is vital for the electrocatalyst performance at …
in an ionomer thin film on a platinum surface is vital for the electrocatalyst performance at …
Electronic and mechanic properties of trigonal boron nitride by first-principles calculations
HY Mei, Y Pang, DY Liu, N Cheng, S Zheng… - Physica E: Low …, 2018 - Elsevier
A new boron nitride allotrope with 6 atoms in a unit cell termed as trigonal BN (TBN), which
belongs to P3 1 21 space group, is theoretically investigated. Electronic structures …
belongs to P3 1 21 space group, is theoretically investigated. Electronic structures …
Theoretical investigations of a platinum–water interface using quantum-mechanics-molecular-mechanics based molecular dynamics simulations
Pt–water interfaces have been of immense interest in the field of energy storage and
conversion. Studying this interface using both experimental and theoretical tools is …
conversion. Studying this interface using both experimental and theoretical tools is …