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13
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70
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Introduction
Enric Petrus Pérez currently works at the Computational Chemistry, ICIQ Institute of Chemical Research of Catalonia. He got the URV-ICIQ joint Master in Synthesis, Catalysis and Molecular Design degree in 2018. He is currently working on polyoxometalates, combining the usage of computational chemistry software packages and programming languages.
Additional affiliations
February 2017 - present
Education
September 2013 - June 2017
Publications
Publications (13)
The self-assembly mechanisms of polyoxometalates (POMs) are still a matter of discussion owing to the difficult task of identifying all the chemical species and reactions involved. We present a new computational methodology that identifies the reaction mechanism for the formation of metal-oxide clusters and provides a speciation model from first-pr...
Polyoxometalates (POMs), ranging in size from several to 100’s of ångströms, represent building blocks of inorganic materials. Elucidating their complex solubility behavior with alkali countercations can inform and model natural and synthetic processes in aqueous media. In the study of POMs ([Nb 24 O 72 H 9 ] 15− , Nb 24 ) we discovered an unusual...
Understanding the aqueous speciation of molecular metal-oxo-clusters plays a key role in different fields such as catalysis, electrochemistry, nuclear waste recycling, and biochemistry. To describe the speciation accurately, it is essential to elucidate the underlying self-assembly processes. Herein, we apply a computational method to predict the s...
Understanding the dynamics of reactive mixtures still challenges both experiments and theory. A relevant example can be found in the chemistry of molecular metal-oxide nanoclusters, also known as polyoxometalates. The high number of species potentially involved, the interconnectivity of the reaction network, and the precise control of the pH and co...
Cation-uptake has been long researched as an important topic in materials science. Herein we focus on a molecular crystal composed of a charge-neutral polyoxometalate (POM) capsule [MoVI72FeIII30O252(H2O)102(CH3CO2)15]3+ encapsulating a Keggin-type phosphododecamolybdate anion [α-PMoVI12O40]3-. Cation-coupled electron-transfer reaction occurs by tr...
Understanding the aqueous speciation of molecular metal-oxo clusters plays a key role in different fields such as catalysis, electrochemistry, nuclear waste recycling, and biochemistry. To accurately describe the speciation, it is essential to elucidate the underlying self-assembly processes. Herein, we apply a computational method to predict the s...
Polyoxometalates (POMs), ranging in size from 1 to 10’s of nanometers, resemble building blocks of inorganic materials. Elucidating their complex solubility behavior with alkali‐counterions can inform natural and synthetic aqueous processes. In the study of POMs ([Nb24O72H9]15−, Nb24) we discovered an unusual solubility trend (termed anomalous solu...
Understanding and controlling aqueous speciation of metal oxides are key for the discovery and development of novel materials, and challenge both experimental and computational approaches. Here we present a computational method, called POMSimulator, which is able to predict speciation phase diagrams (Conc. vs pH) for multi-species chemical equilibr...
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The self-assembly mechanisms of polyoxometalates (POMs) are still a matter of discussion owing to the difficult task of identifying all the chemical species and reactions involved. We present a new computational methodology that identifies the reaction mechanism for the formation of metal-oxide clusters and provides a speciation model from fi...
We present a density functional theory study for the photochemical water oxidation reaction promoted by uranyl nitrate upon sunlight radiation. First, we explored the most stable uranyl complex in the absence of light. The reaction in a dark environmen proceeds through the condensation of uranyl monomers to form dimeric hydroxo-bridged species, whi...
Herein, we investigated the viability of two group additivity methods for predicting Gibbs energies of a set of uranyl complexes. In first place, we proved that both density functional theory (DFT)‐based methods and Serezhkin's stereoatomic model provide equivalent answers in terms of stability. Moreover, we proposed a novel methodology based on Ma...
Group V Nb‐polyoxometalate (Nb‐POM) chemistry generally lacks the elegant pH‐controlled speciation exhibited by Group VI (Mo,W) POM chemistry. Here we isolate and structurally characterize three Nb‐POM clusters; [Nb14O40(O2)2]14‐, [((UO2)(H2O))3Nb46(UO2)2O136H8(H2O)4]24‐, and [(Nb7O22H2)4(UO2)7(H2O)6]22‐, that effectively capture the aqueous Nb‐POM...
