Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction

Autor: Jianfeng Huang, Nicolas Hörmann, Emad Oveisi, Anna Loiudice, Gian Luca De Gregorio, Oliviero Andreussi, Nicola Marzari, Raffaella Buonsanti

Publikováno v: Nature Communications, Vol 9, Iss 1, Pp 1-9 (2018)

While the degradation of materials during usage is crucial in understanding their performance, it is challenging to understand the corrosion processes. Here, authors find copper nanoparticles to undergo an unusual potential-driven nanoclustering degr

Externí odkaz: https://doaj.org/article/073f1c572a7149dcba0c35c3ae7fd45e

Collaborative Research: Elements: Flexible & Open-Source Models for Materials and Devices

Autor: Michele Pavanello, Oliviero Andreussi

Poster to be presented to 2022 CSSI PI meeting

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2279ca5f50e3df02da97ef5c9af818dc

Catalytic Activity and Stability of Two-Dimensional Materials for the Hydrogen Evolution Reaction

Autor: Oliviero Andreussi, Naiwrit Karmodak

Publikováno v: ACS Energy Letters. 5:885-891

The catalytic performances of the surfaces of two-dimensional (2D) materials are investigated by means of accurate computational thermodynamics approaches, based on first-principles simulations. Re...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0276173e032e9aed89b2ac47fbb1ad1c
https://doi.org/10.1021/acsenergylett.9b02689

Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

Autor: Céline Dupont, Nicola Marzari, Oliviero Andreussi, Francesco Nattino

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (11), pp.6313-6322. ⟨10.1021/acs.jctc.9b00552⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2019, ⟨10.1021/acs.jctc.9b00552⟩

Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented using localized basis sets of reduced size, leaving no variational flexibil

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b49b000385e145c7f4fab80c24fa4a39
https://doi.org/10.1021/acs.jctc.9b00552

Bathochromic Shift in the UV-Visible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations

Autor: Ted Hullar, Zekun Chen, Davide Donadio, Dario Rocca, Oliviero Andreussi, Fernanda C. Bononi, Cort Anastasio

Publikováno v: The journal of physical chemistry. A, vol 124, iss 44

Some organic pollutants in snowpacks undergo faster photodegradation than in solution. One possible explanation for such effect is that their UV-visible absorption spectra are shifted toward lower energy when the molecules are adsorbed at the air-ice

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a0a887cb11228141064c3541bf6edbf2
https://pubmed.ncbi.nlm.nih.gov/33107295