Electronic structure modeling of metal–organic frameworks
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
O2 Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts
The activation of O2 on metal surfaces is a critical process for heterogeneous catalysis and
materials oxidation. Fundamental studies of well-defined metal surfaces using a variety of …
materials oxidation. Fundamental studies of well-defined metal surfaces using a variety of …
The role of dynamics in heterogeneous catalysis: Surface diffusivity and N2 decomposition on Fe(111)
Dynamics has long been recognized to play an important role in heterogeneous catalytic
processes. However, until recently, it has been impossible to study their dynamical behavior …
processes. However, until recently, it has been impossible to study their dynamical behavior …
Computational approach to molecular catalysis by 3d transition metals: challenges and opportunities
Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …
Acid stability and demetalation of PGM-free ORR electrocatalyst structures from density functional theory: a model for “single-atom catalyst” dissolution
Platinum group metal-free (PGM-free) materials based on pyrolyzed M–N–C precursors offer
a promising approach to replacing rare and expensive platinum group metal-based oxygen …
a promising approach to replacing rare and expensive platinum group metal-based oxygen …
Metal ion modeling using classical mechanics
P Li, KM Merz Jr - Chemical reviews, 2017 - ACS Publications
Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …
biochemistry, and materials science. With computational tools increasingly becoming …
Accurate descriptions of molecule-surface interactions in electrocatalytic CO2 reduction on the copper surfaces
Z Chen, Z Liu, X Xu - Nature Communications, 2023 - nature.com
Copper-based catalysts play a pivotal role in many industrial processes and hold a great
promise for electrocatalytic CO2 reduction reaction into valuable chemicals and fuels …
promise for electrocatalytic CO2 reduction reaction into valuable chemicals and fuels …
[HTML][HTML] Regularized SCAN functional
We propose modifications to the functional form of the Strongly Constrained and
Appropriately Normed (SCAN) density functional to eliminate numerical instabilities. This is …
Appropriately Normed (SCAN) density functional to eliminate numerical instabilities. This is …
Structure dependency of the atomic-scale mechanisms of platinum electro-oxidation and dissolution
T Fuchs, J Drnec, F Calle-Vallejo, N Stubb… - Nature Catalysis, 2020 - nature.com
Platinum dissolution and restructuring due to surface oxidation are primary degradation
mechanisms that limit the lifetime of platinum-based electrocatalysts for electrochemical …
mechanisms that limit the lifetime of platinum-based electrocatalysts for electrochemical …
Rungs 1 to 4 of DFT Jacob's ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
A large panel of old and recently proposed exchange-correlation functionals belonging to
rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a …
rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a …