Article
Chemistry, Multidisciplinary
Oskar Cheong, Thomas Bornhake, Xinwei Zhu, Michael H. Eikerling
Summary: A computational study was conducted to investigate the impact of solvation on the reduction reaction of CO2 to formic acid and carbon monoxide on Pb(100) and Ag(100) surfaces. The results provide insights into how solvation affects the adsorption energies of reaction intermediates. By applying an explicit solvation scheme using a combined DFT/microkinetic modeling approach, the study reveals the selectivity for CO formation on Ag and HCOOH formation on Pb, resolving the discrepancy between theoretical calculations and experimental observations. The detailed analysis of adsorption energies highlights the significance of the total number of hydrogen bonds formed by HCOO in determining the adsorption strength of intermediates and the electrocatalytic activity. The findings underscore the importance of explicit solvation for understanding adsorption and electrochemical reaction phenomena on metal surfaces.
Article
Chemistry, Multidisciplinary
Ying Xu, Xiaoyu Xuan, Tingfan Yang, Zhuhua Zhang, Si-Dian Li, Wanlin Guo
Summary: The bilayer borophene on Ag(111) has the same ground state and semiconductor properties as its freestanding counterpart, and it can partially decouple from the substrate.
Article
Chemistry, Physical
Nicholas A. Jose, Jithin John Varghese, Samir H. Mushrif, Hua Chun Zeng, Alexei A. Lapkin
Summary: The study focused on the effects of different solvent environments on the structure and aggregation dynamics of two-dimensional metal organic framework nanosheets, revealing that solvent-surface interactions can control oriented attachment and impact adsorption properties. Liquid cell transmission electron microscopy provided insights into these interactions, while density functional theory calculations suggested the role of binding energy in this behavior. The research highlights the potential of solvent-mediated mechanisms in manipulating the properties of MOF nanomaterials.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
J. Paez-Ornelas, R. Ponce-Perez, H. N. Fernandez-Escamilla, E. Murillo-Bracamontes, H. A. Borbon-Nunez, Joseph P. Corbett, Ma Guadalupe Moreno Armenta, J. Guerrero-Sanchez
Summary: Theoretical models identified two stable reconstructions for oxygen-poor limits with oxygen vacancies, potentially explaining the experimentally observed (1 x 3) reconstruction. The striped pattern from the double oxygen vacancy model is consistent with experimental measurements, supporting the formation of Zn atomic wires in the [1000] direction.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Optics
Tevin Ding, Daniel Lin, Guowen Ding
Summary: This article discusses the effect of deposition conditions on the properties of nanostructural materials, particularly the refractive index of thin-metal alloys. By deriving a model based on the properties of the alloy's main elements, the refractive index of untested alloys under specific deposition conditions can be accurately predicted.
JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Wojciech Gierlotka, Adam Debski, Wladyslaw Gasior, Marek Polanski
Summary: The binary silver-titanium system has attracted attention due to its applications and experimental difficulties. In this study, computational methods were used to determine the thermodynamic properties of the phases in the system.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Geochemistry & Geophysics
Jean Furstoss, Pierre Hirel, Philippe Carrez, Patrick Cordier
Summary: In this work, we investigated the low-energy complexions of the symmetrical tilt grain boundary in forsterite. Through molecular dynamics and first principles calculations, we found six stoichiometric complexions and studied the segregation of MgO vacancy pairs. The vacancies were found to preferentially lie within the grain boundaries and lead to non-stoichiometric structures. Additionally, we observed the presence of free oxygen ions in many grain boundary complexions, which could have significant implications for geological processes.
AMERICAN MINERALOGIST
(2022)
Article
Chemistry, Physical
Lukas Cvitkovich, Dominic Waldhoer, Al-Moatassem El-Sayed, Markus Jech, Christoph Wilhelmer, Tibor Grasser
Summary: This paper presents a theoretical assessment of the thermal oxidation process of the Si(100) surface in the ultra-thin layer regime below 2 nm using a first-principles approach. The study reveals the amorphization of the oxide surface layer as a direct consequence of lattice vibrations and provides insights into the complex interplay between different oxidation mechanisms. The method used in this study can also be extended to other material systems for the generation of realistic interface structures.
APPLIED SURFACE SCIENCE
(2023)
Article
Plant Sciences
Tiew-Yik Ting, Anis Baharin, Ahmad Bazli Ramzi, Chyan-Leong Ng, Hoe -Han Goh
Summary: In this study, the catalytic mechanism of neprosin, a novel protease with prolyl endopeptidase activity, was investigated through in silico structure-function analysis. The study revealed that neprosins belong to the glutamic peptidase family and proposed a hypothetical enzymatic mechanism for this protein family. The accurate ab initio protein structure prediction used in this study demonstrated its usefulness in the structure-function study of novel protein families.
PLANT PHYSIOLOGY AND BIOCHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Zongguang Liu, Jiang Yan, Haiguang Ma, Tiancheng Hu, Junzhuan Wang, Yi Shi, Jun Xu, Kunji Chen, Linwei Yu
Summary: The study demonstrates a novel method for manufacturing silicon nanoprobes with sharp tips, which play a critical role in recording intracellular bioelectrical signals. These probes are economically manufactured with excellent mechanical properties and sensing functionality, showing strong potential to drive and expand market implementations of intracellular sensing, monitoring, and editing applications.
Article
Materials Science, Multidisciplinary
Mikail Aslan
Summary: The study systematically investigated various compositions and structural motifs of bimetallic AuM (M = Ni and Ag) nanoalloy particles, revealing synergetic effects and the potential for bimetallic nanoparticles to outperform monometallic ones. Results showed that AuNi clusters support the dissociation of NO2 into harmless substances, indicating a possible role in reducing environmental pollution.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Patrick Lawes, Mauro Boero, Rabei Barhoumi, Svetlana Klyatskaya, Mario Ruben, Jean-Pierre Bucher
Summary: Nanostructures, created by precisely positioning molecular building blocks, are perfect for studying quantum effects at the atomic scale. The conformation of TbPc2 molecules within a lattice has been questioned based on STM data from self-assembled TbPc2 single-molecule magnets on different substrates. Molecular dynamics simulations of a 2D assembly of TbPc2 molecules were conducted to address this issue. The simulations agree well with experimental results, improving our understanding of the self-assembly process and providing valuable insights for interpreting STM images of molecular complexes.
Article
Physics, Multidisciplinary
M. U. Sohaib, N. A. Noor, Mumtaz Manzoor, A. Laref, A. Dahshan
Summary: In this study, a computational model based on density functional theory (DFT) was used to investigate the comprehensive physical characteristics of ferromagnetic Cr-based spinels LiCr2X4 (X = S, Se). The results showed the tremendous importance of these spinels in spintronics and energy storage devices. The structural parameters, negative formation energy, and Born stability criteria of the spinels were calculated, indicating their thermodynamical and structural stability. The density of states (DOS) and band structure (BS) were also calculated, revealing the potential applications of these spinels in solar cell devices. Exchange parameters were calculated to confirm the ferromagnetic behavior of the spinels. Additionally, the influence of spin on electronic transport, Seebeck coefficient, and power factor was briefly explored using classical Boltzmann transport theory.
EUROPEAN PHYSICAL JOURNAL PLUS
(2022)
Article
Chemistry, Physical
Tijo Vazhappilly, Yulun Han, Dmitri S. Kilin, David A. Micha
Summary: A theoretical treatment based on the equations of motion of an electronic reduced density matrix is used to describe relaxation times for nanostructured TiO2 surfaces with Ag and Ag-2 adsorbates. The results show that the introduction of these adsorbates enhances light absorption without rapid loss of charge carriers, indicating their potential advantage in photocatalysis.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Ryan Gotchy Mullen, Nir Goldman
Summary: Hydriding corrosion of plutonium causes surface cracking, pitting, and structural failure. This study calculates the surface energies of low facet surfaces of face-centered cubic delta-Pu, and discusses the adsorption free energies of hydrogen structures at different coverage levels, as well as the progression of filling sites with increasing H-2 partial pressure. Implications for near-equilibrium pressure hydride nucleation and non-equilibrium millibar pressure hydriding are explored.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Correction
Chemistry, Physical
Marija Stojkovska, Daniele Perilli, Jose Eduardo Barcelon, Marco Smerieri, Giovanni Carraro, Thuy Hien Dinh, Luca Vattuone, Mario Rocca, Gianangelo Bracco, Martina Dell 'Angela, Roberto Costantini, Albano Cossaro, Luca Vaghi, Antonio Papagni, Cristiana Di Valentin, Letizia Savio
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
G. Carraro, S. Passaglia, G. Paolini, G. Bracco, L. Savio, G. Luciano, L. Vattuone, R. Masini, M. Smerieri
Summary: Nowadays, sensors are widely used in everyday life and have become a popular area of research. Energy harvesting from mechanical vibrations, particularly Reverse Electrowetting on Dielectric (REWoD), is a promising technology for miniaturization, providing high power density without requiring external bias. In this study, a portable vibration energy harvesting device using low-cost materials such as Al oxide electrodes and PAAm hydrogels loaded with saline solutions was developed, demonstrating its feasibility and proof of concept.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Jose Eduardo Barcelon, Marija Stojkovska, Daniele Perilli, Giovanni Carraro, Marco Smerieri, Luca Vattuone, Mario Rocca, Gianangelo Bracco, Martina Dell'Angela, Roberto Costantini, Albano Cossaro, Luca Vaghi, Antonio Papagni, Cristiana Di Valentin, Letizia Savio
Summary: The Pd cyclometallated complex is deposited on Ag(1 1 0) surface by sublimation, and its thermal evolution on the surface is studied using scanning tunnelling microscopy and X-ray photoemission spectroscopy. The dissociation of the complex leads to a cross coupling reaction between the organic fragments, resulting in the surface assisted synthesis of diphenyl-bipyridine molecules. This process, which has low probability at room temperature, is thermally activated and competes with desorption. The dissociated Br and Cl atoms bind to the surface and induce an extended surface reconstruction upon annealing.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Xavier Deraet, Jan Turek, Mercedes Alonso, Frederik Tielens, Bert M. M. Weckhuysen, Monica Calatayud, Frank De Proft
Summary: This paper investigates the adsorption behavior of single late transition metals on a defect-free anatase surface using periodic density functional theory calculations. The results reveal that the interaction strength between the transition metals and the support can be attributed to electron transfer, s-d orbital hybridization effects, or a synergistic effect between both factors. Palladium shows deviating adsorption behavior, which is likely associated with the lower dissociation enthalpy of the Pd-O bond. The reactivity of these systems is evaluated using the Fermi weighted density of states approach, and a model is proposed to predict the adsorption strength of CO on anatase-supported d-metal atoms.
Article
Chemistry, Multidisciplinary
Beata Taudul, Frederik Tielens, Monica Calatayud
Summary: In this study, a computational protocol is developed to accurately calculate the Raman response of pure TiO2 materials. The origin of the Raman peaks is analyzed, and a structure-Raman mapping is performed to account for various factors. This study provides guidelines for accurate characterization of different titania systems using Raman spectroscopy.
Article
Chemistry, Applied
Elena Spennati, Gabriella Garbarino, Letizia Savio, Luca Vattuone, Paola Riani, Guido Busca
Summary: Catalysts with different cobalt loadings and supports were prepared and characterized. The catalytic activities for CO2 hydrogenation were evaluated, and the results showed that the catalyst with 5 wt% Co on pure gamma-Al2O3 mainly exhibited reverse Water Gas Shift (rWGS) activity, while the catalyst with 13.6 wt% Co on pure gamma-Al2O3 showed methanation activity. The addition of silica decreased the selectivity to CO but enhanced the methanation activity. The 13.6 wt% Co/gamma-Al2O3 catalyst had lower selectivity but higher stability compared to Ni/gamma-Al2O3 catalysts and unsupported cobalt and Co/SiO2 catalysts. The effect of silica on the catalysts was a combination of increasing the total surface area and decreasing the available surface area for cobalt dispersion.
Editorial Material
Chemistry, Multidisciplinary
Frederik Tielens
Article
Energy & Fuels
Han-xin Mei, Paolo Piccardo, Giovanni Carraro, Marco Smerieri, Roberto Spotorno
Summary: All-solid-state batteries (ASSBs) with solid-state electrolytes (SSEs) have gained attention due to their high energy density and safety. However, achieving mass production of SSEs while maintaining quality control is a challenge in current research.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Chemistry, Physical
Yangyang Su, Jelle Vekeman, Flavio Siro Brigiano, Etienne Paul Hessou, Yuheng Zhao, Diane Sorgeloos, Marc Raes, Tom Hauffman, Kehzi Li, Frederik Tielens
Summary: Calcium oxalate precipitation is a common pathological calcification influenced by the chelating properties of biological ions. Citrate has been found to steer oxalate formation towards its dihydrated form and away from the monohydrated form, which is a major cause for disease. Surface energy calculations and comparison with simulations and experiments indicated a strong preference for citrate adsorption on calcium oxalate dihydrate, suggesting potential medical applications for the treatment of pathological calcifications.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Rocco Davi, Giovanni Carraro, Marija Stojkovska, Marco Smerieri, Letizia Savio, Jean-Jacques Gallet, Fabrice Bournel, Mario Rocca, Luca Vattuone
Summary: We investigated the influence of vacancies on graphene exposed to CO using synchrotron radiation-induced core level photoemission spectroscopy. CO reacted with graphene to produce additional carbon atoms and CO2. CO intercalates and CO2 molecules bind to vacancies, forming covalently bonded species containing C and O, repairing the defects.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
