Modelling single atom catalysts for water splitting and fuel cells: A tutorial review
In this tutorial review we report the state-of-the-art of the modeling approaches of Single
Atom Catalysts (SAC) for water splitting and fuel cells reactions. The discussion applies for …
Atom Catalysts (SAC) for water splitting and fuel cells reactions. The discussion applies for …
Electrochemical routes for the valorization of biomass-derived feedstocks: from chemistry to application
The drive to reduce consumption of fossil resources, coupled with expanding capacity for
renewable electricity, invites the exploration of new routes to utilize this energy for the …
renewable electricity, invites the exploration of new routes to utilize this energy for the …
Space–charge layer effect at interface between oxide cathode and sulfide electrolyte in all-solid-state lithium-ion battery
We theoretically elucidated the characteristics of the space–charge layer (SCL) at interfaces
between oxide cathode and sulfide electrolyte in all-solid-state lithium-ion batteries (ASS …
between oxide cathode and sulfide electrolyte in all-solid-state lithium-ion batteries (ASS …
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 …
Comparative van der Waals density-functional study of graphene on metal surfaces
We present a comparative van der Waals density-functional (vdW-DF) study of graphene
adsorbed on (111) surfaces of Ni, Cu, Pd, Ag, Au, and Pt, using the second version of vdW …
adsorbed on (111) surfaces of Ni, Cu, Pd, Ag, Au, and Pt, using the second version of vdW …
Cation Mixing Properties toward Co Diffusion at the LiCoO2 Cathode/Sulfide Electrolyte Interface in a Solid-State Battery
J Haruyama, K Sodeyama… - ACS applied materials & …, 2017 - ACS Publications
All-solid-state Li-ion batteries (ASS-LIBs) are expected to be the next-generation battery,
however, their large interfacial resistance hinders their widespread application. To …
however, their large interfacial resistance hinders their widespread application. To …
Semiconducting Electronic Property of Graphene Adsorbed on (0001) Surfaces of
First-principles total energy calculations are performed to investigate the energetics and
electronic structures of graphene adsorbed on both an oxygen-terminated SiO 2 (0001) …
electronic structures of graphene adsorbed on both an oxygen-terminated SiO 2 (0001) …
Dielectric properties of nanoconfined water: A canonical thermopotentiostat approach
We introduce a novel approach to sample the canonical ensemble at constant temperature
and applied electric potential. Our approach can be straightforwardly implemented into any …
and applied electric potential. Our approach can be straightforwardly implemented into any …
Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics
We discuss how to include our recently proposed thermopotentiostat technique
[Deissenbeck et al. Phys. Rev. Lett. 2021, 126, 136803] into any existing ab initio molecular …
[Deissenbeck et al. Phys. Rev. Lett. 2021, 126, 136803] into any existing ab initio molecular …
Adsorption of water on graphene: A van der Waals density functional study
I Hamada - Physical Review B—Condensed Matter and Materials …, 2012 - APS
The van der Waals density functional (vdW-DF) was used to investigate the interaction of a
water monomer with graphene. It was found that a variant of vdW-DF [Hamada and Otani …
water monomer with graphene. It was found that a variant of vdW-DF [Hamada and Otani …