DFT – ESISNA

On-surface synthesis of metal-organic oligomers from photoactive BOPHY molecules and native adatoms

paqui 18 marzo, 2025 18 marzo, 2025DFT, Molecules, STM

Synthesizing new low-dimensional materials with tailored functionalities for specific applications remains a major challenge in the field of on-surface synthesis. Among these materials, polymers incorporating photoactive moieties stand out as promising candidates for photocatalytic applications, given the exceptional photocatalytic activity exhibited by their bulk counterparts. In this work, following an…

Concavity vs convexity: what is the role of molecular configuration on the reaction pathway?

paqui 21 febrero, 2025 21 febrero, 2025DFT, Molecules, STM

The role of stereochemistry—the spatial arrangement of atoms within molecules—on the reaction pathway has been largely overlooked in on-surface synthesis despite being crucial in organic chemistry. In this work, we demonstrate how the starting diastereomeric configuration can drive the surface-induced transformation of a substituted cyclooctatetraene (COT) structure—a key molecule in…

Design and Synthesis of a 2D Cu-Coordinated Carbon Nitride Network: A Promising Single-Atom Catalyst for Environmental Applications

paqui 11 septiembre, 2024 11 septiembre, 2024DFT, Molecules, STM

Metal-coordinated networks are promising catalysts for environmental applications like green hydrogen production and pollutant photo-degradation. While traditionally 3D, recent efforts have extended these networks to 2D, though synthesis and stability remain challenging. Using a bottom-up approach, we successfully designed and synthesized a 2D hexagonal carbon nitride Cu-coordinated network by combining…

Gas-Phase Synthesis of n-Alkanes in Circumstellar Environments

paqui 2 septiembre, 2024 11 septiembre, 2024DFT, Stardust, STM

Aliphatics are prevalent in various solar system bodies and the interstellar medium, with linear alkanes (n-CnH2n+2) detected in carbonaceous chondrites in small amounts. Despite their consistent presence, their formation mechanism in meteorites remains unclear. This study proposes a gas-phase synthesis mechanism for n-alkanes from carbon and hydrogen under conditions similar…

Front cover in ACS Catalysis

paqui 19 agosto, 2024 11 septiembre, 2024AFM, DFT, Electrocatalysis

This study investigates sulfite ion electrooxidation in an alkaline environment using cyclic voltammetry on copper oxide electrodes with different oxidation states (Cu(I) and Cu(II)) and similar active areas. Nanostructured Cu films made of nanoparticles or nanorods were synthesized on glassy carbon electrodes. The findings reveal that Cu(I) electrodes demonstrate higher…

UV-Induced Mechanism of Aliphatic Cleavage in the Interstellar Medium

paqui 18 abril, 2024 19 abril, 2024Astrophysics, DFT, UV radiation

In the interstellar medium (ISM), UV processing leads to significant chemical transformations in hydrocarbons. Aliphatic hydrocarbons such as alkanes, commonly formed in evolved stars, undergo dehydrogenation primarily through UV-induced photocleavage of C–C bonds rather than direct hydrogen elimination. This study combines experimental data and ab initio calculations to understand how…

Unraveling the mechanisms of Thermal Dehydrogenation of n-Octane on Pt(111) at the atomic scale

paqui 18 octubre, 2023 18 abril, 2024DFT, Molecules, STM, Surfaces

In our article published recently in Nanoscale, we focus on the thermal dehydrogenation of n-octane (n-C8H18) on the catalytic Pt(111) surface in ultra-high vacuum. Our results shed light on the mechanisms behind the initial stages of this industrially relevant reaction, paving the way for the design of efficient dehydrogenation catalysts.…

The influence of reaction conditions on the growth of MOFs on surfaces

paqui 28 marzo, 2023 18 abril, 2024DFT, Molecules, STM, Surfaces

The importance of the reaction conditions has been confirmed in this study, where following an on-surface synthesis approach on the same surface and with the same precursor, two different metal-organic frameworks were obtained. The distinction comes from the different synthesis protocol of the controlled growth of both metal-organic nanostructures. Thus,…

Front cover in Chemistry – A European Journal!

paqui 23 febrero, 2023 23 febrero, 2023AFM, DFT, Molecules

Host-guest interactions are of paramount importance in supramolecular chemistry and in a wide range of applications. Particularly well known is the ability of cucurbit[n]urils (CB[n]) to selectively host small molecules. We show that the charge transfer and complexation capabilities of CB[n] are retained on the surface of 2D transition metal…

SYNTHESIS OF LONG-CHAIN ALIPHATIC HYDROCARBONS USING A GAS-PHASE METAL-FREE APPROACH (NAT. COMM. 2021)

paqui 14 octubre, 2021 9 mayo, 2023DFT, Nanoparticles

Nowadays, there is an urgent need for the development of sustainable processes to produce synthetic chemicals, including long-chain aliphatic hydrocarbons. Whereas current industrial processes make use of non-abundant metal catalysts and high temperatures and pressures, we have explored an alternative gas-phase synthesis using only atomic carbon and molecular hydrogen along…