Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
J Klimeš, A Michaelides - The Journal of chemical physics, 2012 - pubs.aip.org
Electron dispersion forces play a crucial role in determining the structure and properties of
biomolecules, molecular crystals, and many other systems. However, an accurate …
biomolecules, molecular crystals, and many other systems. However, an accurate …
Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces
Van der Waals (vdW) interactions play a prominent role in the structure and function of
organic/organic and organic/inorganic interfaces. Their accurate determination from first …
organic/organic and organic/inorganic interfaces. Their accurate determination from first …
Single-atom cobalt array bound to distorted 1T MoS2 with ensemble effect for hydrogen evolution catalysis
The grand challenge in the development of atomically dispersed metallic catalysts is their
low metal-atom loading density, uncontrollable localization and ambiguous interactions with …
low metal-atom loading density, uncontrollable localization and ambiguous interactions with …
Construction of Pd-Zn dual sites to enhance the performance for ethanol electro-oxidation reaction
Y Qiu, J Zhang, J Jin, J Sun, H Tang, Q Chen… - Nature …, 2021 - nature.com
Rational design and synthesis of superior electrocatalysts for ethanol oxidation is crucial to
practical applications of direct ethanol fuel cells. Here, we report that the construction of Pd …
practical applications of direct ethanol fuel cells. Here, we report that the construction of Pd …
Synergistic effect of 2-mercaptobenzimidazole and octylphosphonic acid as corrosion inhibitors for copper and aluminium–An electrochemical, XPS, FTIR and DFT …
Inhibitory action of 2-mercaptobenzimidazole (MBI) and octylphosphonic acid (OPA) and
their binary combinations on copper and aluminium in 3 wt.% NaCl was investigated by …
their binary combinations on copper and aluminium in 3 wt.% NaCl was investigated by …
Wearable, ultrathin and transparent bacterial celluloses/MXene film with Janus structure and excellent mechanical property for electromagnetic interference shielding
C Ma, WT Cao, W Zhang, MG Ma, WM Sun… - Chemical Engineering …, 2021 - Elsevier
Functional film with admirable flexibility, transparency and conductivity meets the
requirements of directly contacting with the skin, is significantly desirable. Herein, we …
requirements of directly contacting with the skin, is significantly desirable. Herein, we …
Rare earth La single atoms supported MoO3-x for efficient photocatalytic nitrogen fixation
Herein, we demonstrate that the rare-earth La single catalyst with multi-shell characteristic is
an excellent choice for this purpose. By merit of its unsaturated orbitals of La, the single La …
an excellent choice for this purpose. By merit of its unsaturated orbitals of La, the single La …
Identification of single-site gold catalysis in acetylene hydrochlorination
There remains considerable debate over the active form of gold under operating conditions
of a recently validated gold catalyst for acetylene hydrochlorination. We have performed an …
of a recently validated gold catalyst for acetylene hydrochlorination. We have performed an …
Control of zeolite framework flexibility and pore topology for separation of ethane and ethylene
The discovery of new materials for separating ethylene from ethane by adsorption, instead of
using cryogenic distillation, is a key milestone for molecular separations because of the …
using cryogenic distillation, is a key milestone for molecular separations because of the …
A green and sustainable strategy toward lithium resources recycling from spent batteries
Recycling lithium from spent batteries is challenging because of problems with poor purity
and contamination. Here, we propose a green and sustainable lithium recovery strategy for …
and contamination. Here, we propose a green and sustainable lithium recovery strategy for …