Jesús Muñiz

• PhD
• Researcher at National Autonomous University of Mexico

This study investigates the impact of prolonged UV irradiation-sonication treatment on the structural, surface, and photocatalytic properties of ZnS(en)0.5 hybrid nanosheets. We demonstrate a significant enhancement in photocatalytic hydrogen evolution (HER) activity with increasing treatment duration, attributed to in-situ exfoliation, which leads...

This study investigated the synthesis and CO2 adsorptive properties of various iso-structural Apatite-based materials (ApX, X= (OH)2, F2, Cl2, or CO3). Different reaction conditions were assessed for the synthesis of ApX compound and the effect of the synthesis method (hydrothermal vs co-precipitation) was evaluated, in order to understand the impa...

Developing a non-toxic, cost-effective, biocompatible, selective, and sensitive optical sensor for the optical detection of 4-nitrophenol (4-NP) has been challenging yet significant. Among carbon-based materials, the selectivity of carbon dots toward 4-NP is a key area of research, and a comprehensive understanding is crucial to broaden its practic...

Manganese oxide (MnO2) as an electrode material in energy storage devices has been used in supercapacitor electrodes because of its high capacitance and its sensitivity to the electrolyte chosen. In this work, density functional theory (DFT) calculations have been performed to understand the influence of the electrolyte MNO with different metal cat...

Herein, we present the electrocatalytic four-electron hydrogenation of oxalic acid into glycolic acid using black TiO2 as an electrocatalyst. Oxalic acid is an abundant compound found in several sources of organic waste. The results showed a high selectivity of black TiO2 toward glycolic acid, with the formation of glyoxylic acid being the rate-lim...

The task of creating a remarkably stable and effective electrochemical catalyst for efficient hydrogen evolution is arduous, primarily due to the multitude of factors that need to be taken into account for the industrial utilization of Pt. In this work, hybrid formation through in- reduction of Pt onto biogenic porous silica (Pt-SiO2) is tested for...

Bimetallic AuCu/TiO2 catalysts were thoroughly studied during the CO oxidation reaction via three in-situ spectroscopic techniques (FTIR, UV–Vis and Raman) and density functional theory (DFT) calculations. Samples were synthesized through the deposition–precipitation with urea (DPU) method, and ex-situ characterized by several techniques. The super...

CO elimination is an important step for the proper management of gaseous effluents from various processes, thus avoiding adverse impacts on the environment and human health. In this study, different bimetallic Al 2 O 3-supported CoMo catalysts have been developed, characterized, and tested in the CO oxidation reaction, based on their respective oxi...

A combined theoretical and experimental study was performed to elucidate the photocatalytic potential of tenorite, CuO (1 1 0) and to assess the evolution pathway of carbon dioxide (CO2) evolution pathway. The calculations were performed with density functional theory (DFT) at a DFT + U + J0 and spin polarized level. The CuO was experimentally synt...

With the aid of density functional theory (DFT) calculations, different models of porous carbon monolayers were proposed for the development of anode materials for lithium-ion batteries (LIB). Special attention was given to the pore size effect in the storage process and diffusion of Li ions. Porous carbon models were formed from the pristine graph...

M-doped β-NaFeO2 samples (where M = Cu or Ni) were synthetized through the nitrate-pyrolysis method, aiming to enhance the sodium ferrite’s CO2 capture properties. For the first time, these doped-ferrites were studied with a combined experimental and theoretical approach, to unveil the modifications in the structural, electronic, and optical proper...

Composite materials consisting of TiO2 and graphene (TiO2/GR) have exciting properties that could make them suitable as anode material for Li-ion batteries. Systematic density functional theory (DFT) calculations were performed to investigate the TiO2/GR energy-storage mechanism, adsorption sites and diffusion pathways of Li ions in TiO2/GR. Its in...

Photo-supercapacitors are combined devices that incorporate a photovoltaic cell as a light harvester unit to an electrical double layer capacitor where the charge carriers could be stored for further applications. Density functional theory calculations were performed to explore the electronic structure properties behind the mechanisms of electron c...

Porous Silicon (PSi) is an ideal material to build biosensors due to its large surface area and biocompatibility. However, it lacks of selectivity. By adhering bilayer lipids, active sites are added for vital biochemical processes. Such processes are promoted by different proteins, which aid to detect pollutants and drugs, among other. The present...

In this theoretical work, density functional theory calculations show the effect of small cobalt clusters (Con, n = 1–5) adsorbed on pristine γ‐graphyne (γ‐GY), and modify N‐doped γ‐GY monolayers (GYNs‐def). Different geometrical configurations are assessed with the adsorption energy, charge transfer, and density of states. The system with vacancy...

Organic solar cell nanomaterials are molecular systems that have been recently incorporated in devices with remarkable properties and high efficiencies. A systematic theoretical study based on density functional theory and non-equilibrium Green’s functions was performed to elucidate the electron transport behavior on solar cell materials. The I−V p...

Cobalt-ceria catalysts (5 wt% in Co) were prepared using two different approaches: (i) a one-step synthesis through the EDTA-citrate complexing method, and (ii) via a traditional wet impregnation method. Materials were characterized by XRD, Raman, N2-adsorption, EDS, SEM, TEM, XPS, H2-TPR and O2-TPO. The catalytic properties in the methanol decompo...

A combined theoretical and experimental work was performed to assess the carbon dioxide (CO2) evolution reaction into short chain hydrocarbons. The theoretical calculations were performed by using Density Functional Theory (DFT) at the DFT + U level. The reaction mechanisms were elucidated with the string method by comparing the photocatalytic beha...

Pristine γ–graphyne (γ–GY) is a widely known two-dimensional system that has a high Li, Na, and K adsorption capacity with high energy barriers for the diffusion of such metal ions. In this work, we used dispersion-corrected density functional theory calculations to investigate the electronic effect of Au-doped γ–graphyne (GYE-Au and GY-Au) monolay...

This review is intended to cover the works related to the anthocyanin behavior in food that is subjected to drying. Both experimental and theoretical results available in scientific literature are discussed. An increase in anthocyanin concentration has been observed upon thermal processing. Nevertheless, a conclusive explanation is still unavailabl...

The partial shading on PV arrays causes power decrease, hot spots, and damage to its components. In addition, the performance of the PV array is reduced for the internal mismatch. This work proposes a novel dynamic, on line, low costs, and automatic method to mitigate these effects. The method considers the mismatch due to partial shading and cell...

Different concentrations of tungsten oxide (WO3) were incorporated in nanoporous carbon, and analyzed in supercapacitor cells. With only 1.5 wt% of WO3, the capacitance properties of the bare carbon were improved from 120 to 150 F/g (5 mV/s) in three-electrode cells, and from 30 to 43 F/g in supercapacitor cells, with excellent stability through cy...

The use of glycerol as an added-value by-product from the transesterification of triglycerides to produce biodiesel has been the subject of intense research due to its versatility in a wide range of applications. In this work, a theoretical study at the density functional theory (DFT) level to categorize the most probable routes to achieve glycerol...

In this work, Density Functional Theory (DFT) calculations were performed to elucidate the photocatalytic potential of Cu2O surfaces. Three slab models of the (1 0 0), (1 1 0) and (1 1 1) facets were studied by considering their optical and electronic structure properties, and photocatalytic potential. The results showed that Cu2O (1 0 0) and (1 1...

In this work, Density Functional Theory (DFT) calculations were performed to assess the photo-catalytic properties of hematite (𝛼-Fe2O3) and the atomistic modeling of the CO2 conversion mechanism to organic molecules on such a surface. The reaction pathways for the CO2 simulated photo-transformation were modeled with the string method. The reaction...

This work gives new evidence on the structural properties of tetragonal hybrid perovskites obtained from different experimental routes of synthesis, and the theoretical elucidation of their electronic structure properties in accordance to the formation of the energy band gaps. Two different synthesis routes to prepare hybrid perovskites of the form...

Lignin is the most abundant natural phenolic polymer and one of the main constituents of biomass. This compound is usually obtained from many precursors by various techniques. Lignin can be subjected to thermochemical treatments to obtain carbonaceous materials suitable to be implemented in different applications, such as supercapacitors. These the...

In this study, density functional theory (DFT) calculations were carried out to understand the structural stability of the interaction of Au20 pyramidal cluster on the tungsten disulfide (WS2) monolayer. According to the adsorption energy values, the predominant interaction in this system (Au20/WS2) corresponds to chemisorption (−4.68 eV). This beh...

In this study, density functional theory (DFT) calculations were carried out to understand the structural stability of the interaction of Au20 pyramidal cluster on the tungsten disulfide (WS2) monolayer. According to the adsorption energy values, the predominant interaction in this system (Au20/WS2) corresponds to chemisorption (−4.68 eV). This beh...

The improvement of performance in sodium ion batteries is a subject of intense research. In this work, a first principle calculations study at the density functional level on the adsorption process of Na adatoms into Sb2S3/carbon (Sb2S3/CM) and Sb2S3/heteroatom doped-carbon (Sb2S3/S-CM, Sb2S3/Sb-CM) is presented. The sul- fur and antimony doped-car...

In this work, it is proven that a biochar obtained from a commercial gasifier can be used as electrode material for supercapacitors (SC). This biochar was produced at 1000 °C from corn cob wastes (GAS), and was compared to an activated biochar obtained in a traditional lab pyrolysis process (LAB). Both biochars were characterized by different physi...

Doped fullerenes are extraordinary materials with unique electronic and optical properties, which also show potential for diverse biomedical applications. Employing density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) calculations; we studied the propensity of C36 and C35E (E=N and B) fullerenes as potential nanoveh...

The chemical affinity of functional nanostructured materials based on nanoporous carbon selectively functionalized, and titanium oxide is presented. Nanoporous carbon was modified using the diazonium chemistry to graft different oxygen functional groups (CM-φ-R, where R= OH, CHO or COOH) from different aniline precursors. Nanostructured materials w...

This work presents data coming from electronic structure calculations at the Density Functional Theory level, performed in a series of organic photovoltaic materials. The data represents the Cartesian coordinates of such molecular systems at the lowest energy geometry and at the first excited state. Data evidencing the nature of the photo-isomeriza...

In this paper we describe the synthesis of nanoscale grains of the p-type semiconductor Cu3BiS3 (CBS) and its material properties. Seed-like nanograins of length ~ 250 nm with orthorhombic wittichenite structure were obtained through the simple solvothermal reaction of CuCl, Bi(NO3)3 and sulfur in ethylene diamine. The obtained nanomaterial is of s...

A Density Functional Theory study was performed on a series of organic photovoltaic materials with a promising potential to be implemented as the active layer in a solar cell device. A thorough analysis on the molecular structure at ground and excited state revealed that some of the systems in the series of molecules observed in the ground state is...

Herein, we report a systematic experimental and theoretical study about a wide-ranged band gap tuning of protonated titanate nanotubes H2Ti3O7 (Ti-NT) by an easy ion-exchange method using a low concentration (1 wt. %) of transition metal cations. To characterize and describe the effect of M doping (M=Cu2+, Ni2+, Co2+, and Fe3+) on the electronic, o...

Increasing the electrochemical performance of electrode materials in sodium ion batteries (NIBs) remains a major challenge. Here, a combined experimental and theoretical investigation on the modification induced by Sb2S3 embedded in a heteroatom-doped 3D carbon matrix (CM) for efficient anodes in NIBs is presented. The structural and chemical chara...

In this study we synthesized cuprous oxide by biosynthesis process, replacing conventional reducing agents like sodium borohydride (NaBH4), hydrazine (N2H4), etc. with banana pulp waste extract. The particles obtained are highly oriented along the plane (111) and present octahedral morphology, which is excellent for electrical transport and photoca...

Wind turbine blades are designed to be thin and flexible elements. Because unstable dynamic behaviour can affect the life of the rotor, it is crucial to understand the instability of non-linear behaviour caused by large deflections. The present study undertakes both a stability analysis of the non-linear response and an experimental validation of a...

A systematic theoretical study on graphene oxide model systems was performed with Density Functional The- ory (DFT), and supported by experimental evidence. The results revealed that graphene is highly susceptible to be decorated with organic functional groups, which induced the formation of a band gap, and the rising of a novel semiconducting char...

The deterioration of food quality during food processing has been the subject of intense research. Changes in the secondary metabolites present in foodstuff have been identified during drying (phenolic and anthocyanin compounds). To explain the effect of temperature on the phenolic and anthocyanin content in strawberries during drying, a molecular...

Pristine and boron‐doped fullerenes have been widely investigated for their possible use in medical applications, as drug delivery nanovehicles. In this study, we investigate bare and B‐doped C20, C36 and C60 fullerenes and their interaction with piribedil drug molecule, based on density functional theory (DFT). Calculations were performed using th...

Correlations among atomic structure, chemical reactivity, charge transfer and electronic structure properties were investigated in nanoporous carbon at different mass densities. The model structures have been generated by a heat-quench procedure using Density Functional Theory calculations and first-principles quantum molecular dynamics simulations...

A combined theoretical and experimental study on a series of \({\hbox {TiO}}_{2}\), lead sulfide (PbS) and PbS@TiO\(_{2}\) nanocomposites was performed. \({\hbox {TiO}}_{2}\) structures were stabilized with simulated annealing using molecular dynamics at the ReaxFF level. A density functional theory study elucidated relevant electronic structure pr...

This study presents a fault detection and location method for photovoltaic (PV) arrays. One novelty of the method is the use of the different amplitude changes of the alternating current frequency component of the PV array output voltage. Another novelty is the technique used to generate the PV array output voltage. In this technique, the entire ph...

Density functional theory and molecular dynamics calculations were used to evaluate electronic structure properties in a series of nanotubes with smallest possible diameters (both types: armchair and zigzag), and the corresponding chiral nanotubes (8,m) for 0 ≤ m ≤ 8. The calculations were performed considering a length of 16.5 A. We evaluated a se...

This article contains data on nanoporous carbon materials coming from lignocellulosic components. Such data is directly related to the research paper “Insights into the design of carbon electrodes coming from lignocellulosic components pyrolysis with potential application in energy storage devices: A combined in silico and experimental study” [1]....

Humanity is facing several problems due to the rise of global energy demand because of growing population, the eventual depletion of fossil fuels, the increase of oil prices, and the environmental issues derived from greenhouse gas emissions; such as local air contamination and global warming. From this scenario, the development and use of alternat...

Quasi-fullerenes (C n-q , where q stands for quasi) are novel molecules that exhibit geometries such as carbon cages with interesting electronic structure properties due to the diversity on the shape of the rings in their structure. In this work, we studied the structural stability and electronic structure properties of possible endohedral metallo...

Electrode materials for energy storage devices based on carbon materials have shown to be a reliable choice in supercapacitors or Li-ion batteries. The development of novel carbon materials may improve the performance of such devices and the use of eco-friendly materials from biomass waste may provide a breakthrough in the area. In this study, we g...

Nanocarbon materials have attracted the attention in the last decade due to its broad range of applications in solid-state devices. Particularly, it has intensely been implemented on energy storage systems, such as Li-ion batteries and supercapacitors. Furthermore, it has also been shown that the structural features of Carbon substrates are determi...

In this theoretical work, we present the results from Density Functional Theory (DFT) calculations on novel systems formed by graphyne-γ (GY-γ) with defects, and Nitrogen-doped graphyne (GYN) systems. Systems with vacancy defects present a widening on the band gap. We found that the electronic properties of the GYN family may be tuned, from a semic...

The capacity of small quasi-fullerenes (C48-q and C60-q, q stands for quasi) to encapsulate trimetallic nitride clusters; A3-xBxN (A, B=Sc, Y, La, x = 0-3) was investigated by applying Density Functional Theory (DFT). Optimized geometries and the computation of DG formation energies, DE_HOMO-LUMO energy values, chemical potential, chemical hardness...

The use of eco-friendly materials for the environment has been addressed as a critical issue in the development of systems for renewable energy applications. In this regard, the investigation of organic photovoltaic (OPV) molecules for the implementation in solar cells has become a subject of intense research in the last years. The present work is...

In the last decade, a large number of studies at the experimental level in electrochemical systems for energy storage devices have been performed. However, theoretical approaches are highly desirable to understand the physicochemical properties giving rise to energy storage phenomena. This work was intended to provide insights into the $in$ $silico...

TiO2 is an active semiconductor used in photocatalysis, solar cells devices and energy storage applications. For this reason, recent efforts are aimed to design and modify the properties of this semiconductor. In the present theoretical work, Molecular Dynamics calculations were used to obtain the lowest energy structures of TiO2. Such geometries w...

In the last decade, a large number of studies at the experimental level in electrochemical systems for energy storage devices have been performed. However, theoretical approaches are highly desirable to understand the physicochemical properties giving rise to energy storage phenomena. This work was intended to provide insights into the $in$ $silico...

Based on the third allotropic form of carbon (Fullerenes), we have studied novel allotropic carbon structures with a closed cage configuration (quasi-fullerenes) by using DFT at the B3LYP/6-31G(d) theory level. Such carbon Cn-q structures (where, n=20, 42, 48 and 60), combine states of hybridization sp¹ and sp² to form different member rings in the...

Based on the third allotropic form of carbon (Fullerenes) through theoretical study have been predicted structures described as non-classical fullerenes. We have studied novel allotropic carbon structures with a closed cage configuration that have been predicted for the first time, by using DFT at the B3LYP level. Such carbon Cn-q structures (where...

A Density Functional study predicting a heterogeneous-catalyzed reaction to obtain biodiesel was performed. Triacetin simulated triglycerides in the presence of an Au(1 1 1) surface as the heterogeneous catalyst. Methoxy was implemented as alcohol solvent to understand the reaction trajectory along a three-step transesterification process. Reactant...

In this work we present numerical strategies to produce and study nanoporous carbon structures, using molecular dynamics simulations and the Tersoff potential. We designed a heating-quenching procedure, in a thermodynamic region bounded by the critical and triple point densities of carbon, to study an ensemble of 1750 atomic arrangements, produced...

Nanoporous carbon has been extensively used in a wide range of applications ranging from water treatment to electrochemical applications, such as in energy storage devices. An effort to relate structural to thermodynamical properties has not been explored from an atomistic approach. In this work we present numerical strategies to produce and study...

Carbon has shown to give excellent performance in electrodes of energy storage devices, such as Li-ion batteries and supercapacitors. The graft- ing of polyoxometalates (POM) at carbon has scarcely been explored at the theoretical and experimental level, and the mechanism behind the chemical bonding between POM and carbon has not been fully underst...

The use of eco-friendly materials for the environment has been addressed as a critical issue in the development of systems for renewable energy applications. In this regard, the investigation of organic photovoltaic (OPV) molecules for the implementation in solar cells, has become a subject of intense research in the last years. The present work is...

A Density Functional study predicting a heterogeneous-catalyzed reaction giving rise to biodiesel, was performed. Triacetin was used as a model of triglyceride in the presence of an Au(111) surface as the heterogeneous catalyst substrate. Explicit methoxy molecules were implemented as an alcohol solvent to understand the reaction trajectory along t...

Supercapacitors (SC) are energy storage devices with higher power but lower energy density than Li batteries. SC store energy based on two mechanisms: double layer capacitance (non-Faradaic) and pseudocapacitance (faradaic). Porous carbon materials have been extensively used as electrodes in SC, where their great surface area and pore size distribu...

A theoretical study was carried out for the first time in a series of two nanocomposite semiconducting systems (PbS)4@(TiO2)38. We stabilized two structures of TiO2 using a simulated annealing procedure with Molecular Dynamics as a first approach and the second model was optimized at the PBE level of theory, as benchmarking. An amorphous and anatas...

[email protected] nanohybrids as [email protected]2 are a reliable alternative in the use of electrode materials for Li-ion batteries, since the specific capacity is enhanced as compared to pristine MWCNT and TiO2. Shell thickness and the degree of disorder appear to play an important role in such behavior at the graphene interface/oxide. We perfor...

Keggin polyoxometalate structures are molecular clusters that, anchored to carbon matrices, have been used to form electrodes for energy storage devices, such as lithium batteries and supercapacitors. \([{\text{PMo}}_{12}{\text{O}}_{40}]^{3-}\) polyanions (PMo12) are examples of this kind of nanostructures that, grafted on amorphous carbon, have th...

This DFT study examined the interaction of a sulfated zirconia (SZ) slab model system (heterogeneous catalyst) and triacetin (a precursor in biodiesel production) using explicit methanol solvent molecules. Full geometry optimizations of the systems were performed at the B3LYP level of theory. Gibbs free energies provide insight into the spontaneity...

This paper presents a monitoring method for on-line detection and indication of the occurrence of a cutting tool failure during high-speed face milling. The method consists of processing of the vibration signal using a reconfigurable infinite impulse response (IIR) bandpass digital filter and statistical techniques. The healthy tool threshold and t...

The prediction of the series of [Au3X3M2] compounds (with X = H, F, Cl, Br, I and M = Li, Na, K, Rb, Cs) has been carried out by ab initio and DFT calculations. The systems are chemically stable due to their high chemical hardness. An unusual Au–Au attraction was found on each of the compounds along the series, addressing a strong metalophilic inte...

An ab initio, systematic study on the aromaticity involving the group of metalated extended porphyrins, termed meso‐hexakis(pentafluorophenyl)‐substituted[26]hexaphyrin(1.1.1.1.1.1) (HP), was performed for the first time. The aromatic behavior of the system shifted to antiaromatic in the [28]HP analogue, due to the presence of hydrogen atoms that b...

The Au(I)-Au(I) closed-shell or aurophilic attraction has been the subject of interest in the experimental and theoretical chemistry fields, due to the intriguing properties associated to it. The presence of phosphorescence in "aurophilic'' compounds has been addressed to a wide range of applications, but it has not yet been fully understood. A the...

A theoretical study based on Density Functional Theory at the B3LYP level (DFT/B3LYP), on extended metalated porphyrins: meso- hexakis(pentafluorophenyl)- [26] hexaphyrin (1.1.1.1.1.1), termed hexaphyrins, was carried out. Electronic structure calculations were performed in order to obtain full geometry optimizations of the complexes under study. S...

The present paper investigates the ionic species coexisting in the HI x feed of the sulfur-iodine thermochemical cycle. For this purpose, Raman and inelastic neutron scattering as well as molecular modelling were applied to the study of the binary HI-H2O system and the ternary HI-I2-H2O and KI-I2-H2O systems. Raman spectra, obtained at 298 K, stron...

The effect of the ligand L on the aurophilic Au(I) ⋅⋅⋅Au(I) closed-shell interaction in perpendicular [{ClAuL}(2) ] model systems is investigated. An analogous study of the effect of the halide X (here Cl) exists, and showed a correlation with the softness of the ligand X. In this work, we study the correlation with L=N-heterocyclic carbenes (NHC),...

The study of trimeric mixed-metal complexes is of great importance for their potential use in sensor devices and nanoparticle design, due to the fascinating luminescent and catalytic activity properties. The goal of this work is to understand the Au(I)–Ag(I) closed-shell metallophilic attraction and phosphorescent character in the representative Au...

The prediction of the series of complexes [Au3Cl3M2] with M = Li, Na, K, Rb and Cs, has been achieved at the ab initio level of theory. All geometries were fully optimized at the MP2 level of theory; the central Au3 cluster is capped by chlorine atoms and the alkaline metals lie above and below the plane of the central ring; aurophilic interactions...

Aromatic rings can suffer severe distortions upon substituting transition metal centers with certain kinds of organometallic compounds. This property is very interesting because aromaticity can remain despite the deformation. Theoretical calculations at the density functional theory level were carried out on two such structures containing vanadium...

A theoretical study of a sandwich compound with a metal monolayer sheet between two aromatic ligands is presented. A full geometry optimization of the [Au3Cl3Tr2]2+ (1) compound, which is a triangular gold(I) monolayer sheet capped by chlorines and bounded to two cycloheptatrienyl (Tr) ligands was carried out using perturbation theory at the MP2 co...

The complex [AuS2PPh(OCH2CHCH2)]2 (1) presents an Au(I)–Au(I) intramolecular and intermolecular bonding with luminescence properties. To understand the nature of these features, fully optimized geometries were obtained by three computational methods, DFT/B3LYP, MPW1B95 and MP2. An Au(I)–Au(I) intramolecular bond was found in the ground state, at th...