How to gain atomistic insights on reactions at the water/solid interface?

SN Steinmann, C Michel - ACS Catalysis, 2022 - ACS Publications
Reactions at the water/solid interface are central to the development of sustainable
processes, from biomass upgrading to photo-and electrocatalysis. To gain atomistic insight …

Revisiting the Electrified Pt (111)/Water Interfaces through an Affordable Double-Reference Ab Initio Approach

JJ Hinsch, A Bouzid, JC Barker, JJ White… - The Journal of …, 2023 - ACS Publications
The electrified solid–liquid interface plays an essential role in many renewable energy-
related applications, including hydrogen production and utilization. Limitations in …

An electrostatically embedded QM/MM scheme for electrified interfaces

N Abidi, SN Steinmann - ACS Applied Materials & Interfaces, 2023 - ACS Publications
Atomistic modeling of electrified interfaces remains a major issue for detailed insights in
electrocatalysis, corrosion, electrodeposition, batteries, and related devices such as …

A simple evaluation of adiabatic proton tunneling across the electrified double layer

M Askari, RC Huckabee… - The Journal of Physical …, 2024 - ACS Publications
Coupled proton–electron transfer (CPET) reactions are likely to play a pivotal role in the
global transition to a sustainable energy future. However, our atomic scale understanding of …

Decoding the Role of Adsorbates Entropy in the Reactivity of Single-Atom Catalysts

E Di Simone, G Vilé, G Di Liberto, G Pacchioni - ACS Catalysis, 2024 - ACS Publications
Single-atom catalysts (SACs) are rapidly gaining attention as a versatile class of materials
that combine the advantages of both homogeneous and heterogeneous catalysis. A growing …

[HTML][HTML] Cavity formation at metal–water interfaces

T Eggert, NG Hörmann, K Reuter - The Journal of Chemical Physics, 2023 - pubs.aip.org
The free energy cost of forming a cavity in a solvent is a fundamental concept in rationalizing
the solvation of molecules and ions. A detailed understanding of the factors governing cavity …

Effect of Explicit Water Molecules on the Electrochemical Hydrogenation of CO2 on Sn(112)

J Wang, C Cui, X Zhu, H Wang, Q Ge - Catalysts, 2023 - mdpi.com
Water is typically treated as an implicit solvent in modeling electrochemical reactions in an
aqueous environment. Such treatment may not be adequate, as a series of concerted or …

A comparison of modern solvation models for oxygen reduction at the Pt (111) interface

T Demeyere, CK Skylaris - The Journal of Physical Chemistry C, 2024 - ACS Publications
Solvation effects play an important role in the thermodynamics of catalytic reactions;
however, current implicit solvation models often fail to accurately capture specific local …

[HTML][HTML] In-silico mechanistic analysis of adsorption of Iodinated Contrast Media agents on graphene surface

AU Khan, GM Porta, M Riva, A Guadagnini - … and Environmental Safety, 2024 - Elsevier
The study aims at assessing the potential of graphene-based adsorbents to reduce
environmental impacts of Iodinated Contrast Media Agents (ICMs). We analyze an extensive …

Glycine modified copper promotes CO 2 electroreduction to multi-carbon products: a computational study

H Wang, R Lu, C Dong, X Du, H Liang - Physical Chemistry Chemical …, 2024 - pubs.rsc.org
Molecular modification strategy exhibits great potential for electrocatalytic CO2 reduction.
Here, DFT calculations were applied to study the mechanism of CO2 electroreduction on …