The ABC of generalized coordination numbers and their use as a descriptor in electrocatalysis
F Calle‐Vallejo - Advanced Science, 2023 - Wiley Online Library
The quest for enhanced electrocatalysts can be boosted by descriptor‐based analyses.
Because adsorption energies are the most common descriptors, electrocatalyst design is …
Because adsorption energies are the most common descriptors, electrocatalyst design is …
Universality in oxygen evolution electrocatalysis on oxide surfaces
Trends in electrocatalytic activity of the oxygen evolution reaction (OER) are investigated on
the basis of a large database of HO* and HOO* adsorption energies on oxide surfaces. The …
the basis of a large database of HO* and HOO* adsorption energies on oxide surfaces. The …
An updated review and perspective on efficient hydrogen generation via solar thermal water splitting
Solar thermal water splitting (STWS) produces renewable (or green) hydrogen from water
using concentrated sunlight. Because STWS utilizes energy from the entire solar spectrum to …
using concentrated sunlight. Because STWS utilizes energy from the entire solar spectrum to …
MXenes: new horizons in catalysis
Two-dimensional transition-metal carbides and nitrides, known as MXenes, have garnered
increasing attention for nearly a decade by virtue of their versatile composition and structure …
increasing attention for nearly a decade by virtue of their versatile composition and structure …
Guidelines for the rational design of Ni-based double hydroxide electrocatalysts for the oxygen evolution reaction
The oxygen evolution reaction (OER) is one of the major bottlenecks hindering the
implementation of a global economy based on solar fuels. It is known that Ni-based catalysts …
implementation of a global economy based on solar fuels. It is known that Ni-based catalysts …
Density functional studies of functionalized graphitic materials with late transition metals for oxygen reduction reactions
Low-temperature fuel cells are appealing alternatives to the conventional internal
combustion engines for transportation applications. However, in order for them to be …
combustion engines for transportation applications. However, in order for them to be …
Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability
The evaluation of reaction energies between solids using density functional theory (DFT) is
of practical importance in many technological fields and paramount in the study of the phase …
of practical importance in many technological fields and paramount in the study of the phase …
Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides
The trends in adsorption energies of the intermediates of the oxygen reduction and evolution
reactions on transition metals and their oxides are smoothly captured by the number of outer …
reactions on transition metals and their oxides are smoothly captured by the number of outer …
Charge transfer and orbital reconstruction of non-noble transition metal single-atoms anchored on Ti2CTx-MXenes for highly selective CO2 electrochemical reduction
Inspired by MXene nanosheets and their regulation of surface functional groups, a series of
Ti 2 C-based single-atom electrocatalysts (TM@ Ti 2 CT x, TM= V, Cr, Mn, Fe, Co, and Ni) …
Ti 2 C-based single-atom electrocatalysts (TM@ Ti 2 CT x, TM= V, Cr, Mn, Fe, Co, and Ni) …
A semiempirical method to detect and correct DFT-based gas-phase errors and its application in electrocatalysis
Computational models of adsorption at metal surfaces are often based on DFT and make
use of the generalized gradient approximation. This likely implies the presence of sizable …
use of the generalized gradient approximation. This likely implies the presence of sizable …