Federico Calle-Vallejo
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Explore the profile of Federico Calle-Vallejo including associated specialties, affiliations and a list of published articles.
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65
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1087
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Recent Articles
1.
Zapata J, Urrego-Ortiz R, Builes S, Calle-Vallejo F
ChemSusChem
. 2024 Nov;
:e202402189.
PMID: 39602283
Despite its sizable errors, density functional theory (DFT) is extensively used to evaluate thermochemical properties of gases, liquids and their interfaces with solids. As numerous halogen-containing compounds appear as reactants,...
2.
Zhao J, Urrego-Ortiz R, Liao N, Calle-Vallejo F, Luo J
Nat Commun
. 2024 Jul;
15(1):6391.
PMID: 39079996
Electrocatalysis holds the key to enhancing the efficiency and cost-effectiveness of water splitting devices, thereby contributing to the advancement of hydrogen as a clean, sustainable energy carrier. This study focuses...
3.
Urrego-Ortiz R, Almeida M, Calle-Vallejo F
ChemSusChem
. 2024 Jun;
17(23):e202400873.
PMID: 38889075
Electrocatalysis holds the key to the decentralized production of hydrogen peroxide via the two-electron oxygen reduction reaction (ORR, O+2H+2e->HO). However, cost-effective, active, and selective catalysts are still sought after. While...
4.
Sargeant E, Rodriguez P, Calle-Vallejo F
ACS Catal
. 2024 Jun;
14(11):8814-8822.
PMID: 38868103
The electrode-electrolyte interface, and in particular the nature of the cation, has considerable effects on the activity and product selectivity of the electrochemical reduction of CO. Therefore, to improve the...
5.
Urrego-Ortiz R, Builes S, Illas F, Bromley S, Costa Figueiredo M, Calle-Vallejo F
Commun Chem
. 2023 Sep;
6(1):196.
PMID: 37704802
Co-electrolysis of carbon oxides and nitrogen oxides promise to simultaneously help restore the balance of the C and N cycles while producing valuable chemicals such as urea. However, co-electrolysis processes...
6.
Fuchs T, Briega-Martos V, Drnec J, Stubb N, Martens I, Calle-Vallejo F, et al.
Angew Chem Int Ed Engl
. 2023 Jun;
62(34):e202304293.
PMID: 37341165
The degradation of Pt-containing oxygen reduction catalysts for fuel cell applications is strongly linked to the electrochemical surface oxidation and reduction of Pt. Here, we study the surface restructuring and...
7.
Brito-Ravicini A, Calle-Vallejo F
Exploration (Beijing)
. 2023 Jun;
2(2):20210062.
PMID: 37323882
The linear relations between adsorption energies are one of the cornerstones of contemporary catalysis in view of the simplicity and predictive power of the computational models built upon them. Despite...
8.
Romeo E, Illas F, Calle-Vallejo F
J Phys Chem C Nanomater Interfaces
. 2023 Jun;
127(21):10134-10139.
PMID: 37284294
Incorporating solvent-adsorbate interactions is paramount in models of aqueous (electro)catalytic reactions. Although a number of techniques exist, they are either highly demanding in computational terms or inaccurate. Microsolvation offers a...
9.
Calle-Vallejo F
Adv Sci (Weinh)
. 2023 Apr;
10(20):e2207644.
PMID: 37102632
The quest for enhanced electrocatalysts can be boosted by descriptor-based analyses. Because adsorption energies are the most common descriptors, electrocatalyst design is largely based on brute-force routines that comb materials...
10.
Romeo E, Lezana-Muralles M, Illas F, Calle-Vallejo F
ACS Appl Mater Interfaces
. 2023 Apr;
15(18):22176-22183.
PMID: 37098248
Electrocatalytic reduction of oxidized nitrogen compounds (NO) promises to help rebalance the nitrogen cycle. It is widely accepted that nitrate reduction to NH/NH involves NO as an intermediate, and NO...