Theoretical understandings of graphene-based metal single-atom catalysts: stability and catalytic performance
Determining the adsorption energies of small molecules with the intrinsic properties of adsorbates and substrates
W Gao, Y Chen, B Li, SP Liu, X Liu, Q Jiang - Nature communications, 2020 - nature.com
Adsorption is essential for many processes on surfaces; therefore, an accurate prediction of
adsorption properties is demanded from both fundamental and technological points of view …
adsorption properties is demanded from both fundamental and technological points of view …
Insights into the electrochemical oxygen evolution reaction with ab initio calculations and microkinetic modeling: beyond the limiting potential volcano
CF Dickens, C Kirk, JK Nørskov - The Journal of Physical …, 2019 - ACS Publications
Density functional theory calculations are potentially useful for both understanding the
activity of experimentally tested catalysts and screening for new catalyst materials. For …
activity of experimentally tested catalysts and screening for new catalyst materials. For …
Challenges in modeling electrochemical reaction energetics with polarizable continuum models
A major challenge in the modeling of electrochemical phenomena is the accurate
description of the interface between an electrolyte and a charged conductor. Polarizable …
description of the interface between an electrolyte and a charged conductor. Polarizable …
In situ characterization for boosting electrocatalytic carbon dioxide reduction
The electrocatalytic reduction of carbon dioxide into organic fuels and feedstocks is a
fascinating method to implement the sustainable carbon cycle. Thus, a rational design of …
fascinating method to implement the sustainable carbon cycle. Thus, a rational design of …