Exploring Electrolyte Adsorption on the Different Types of Layered Cathode Surfaces in Lithium-Ion Batteries via a Universal Neural Network Potential Method.

LiNi Mn Co O (NCM) is a promising cathode material for lithium-ion batteries. Their long-term stability and impedance growth as cycles are strongly influenced by the properties of the cathode electrolyte interface (CEI), formed by the reaction between the electrolyte and electrode surface. Understanding of these interactions at the atomic level of the NCM electrode surface and electrolyte will provide a new strategic approach for the design of a highly functional CEI layer.

Cation-Doped Nanocarbons for Enhanced Perfluoroalkyl Substance Removal: Exotic Bottom-Up Solution Plasma Synthesis and Characterization.

Perfluorinated alkyl substances (PFAS), such as perfluorooctanesulfonic acid (PFOS) and perfluorooctanoic acid (PFOA), are pervasive organic contaminants that are widespread in aquatic environments, posing significant health risks to humans and wildlife. Due to their persistent nature, urgent removal is necessary. Conventional adsorbents are inefficient at removing PFOS and PFOA, highlighting the need for alternative materials.

Molecular dynamics of liquid-electrode interface by integrating Coulomb interaction into universal neural network potential.

Computational understanding of the liquid-electrode interface faces challenges in efficiently incorporating reactive force fields and electrostatic potentials within reasonable computational costs. Although universal neural network potentials (UNNPs), representing pretrained machine learning interatomic potentials, are emerging, current UNNP models lack explicit treatment of Coulomb potentials, and methods for integrating additional charges on the electrode remain to be established. We propose a method to analyze liquid-electrode interfaces by integrating a UNNP, known as the preferred potential, with Coulomb potentials using the ONIOM method.

Thermodynamic stability of Pd-Ru alloy nanoparticles: combination of density functional theory calculations, supervised learning, and Wang-Landau sampling.

Solid-solution alloy nanoparticles (NPs) comprising Pd and Ru, which are immiscible in the bulk state, have been synthesised and show excellent catalytic performance. To date, most studies have evaluated the stability of alloy NPs at 0 K only. Because the thermodynamic stability of Pd-Ru alloy NPs may differ from that of the alloy in the bulk state, the stable configuration of the NPs must be evaluated under a finite temperature.

Improving the performance of silicon monoxide anodes tuning a multiple pre-doping system: a first-principles study.

Silicon monoxide is a potentially viable anode material for high-performance lithium-ion batteries (LIBs). However, a low initial coulombic efficiency and large volume expansion limit its commercial application. Pre-lithiation is an efficient solution, but is expensive because of limited "pre-lithiation" sources.

Noble-Metal High-Entropy-Alloy Nanoparticles: Atomic-Level Insight into the Electronic Structure.

The compositional space of high-entropy-alloy nanoparticles (HEA NPs) significantly expands the diversity of the materials library. Every atom in HEA NPs has a different elemental coordination environment, which requires knowledge of the local electronic structure at an atomic level. However, such structure has not been disclosed experimentally or theoretically.

Density Functional Theory and Machine Learning Description and Prediction of Oxygen Atom Chemisorption on Platinum Surfaces and Nanoparticles.

Elucidating chemical interactions between catalyst surfaces and adsorbates is crucial for understanding surface chemical reactivity. Herein, interactions between O atoms and Pt surfaces and nanoparticles are described as a linear combination of the properties of pristine surfaces and isolated nanoparticles. The energetics of O chemisorption onto Pt surfaces were described using only two descriptors related to surface geometrical features.

An Element-Based Generalized Coordination Number for Predicting the Oxygen Binding Energy on PtM (M = Co, Ni, or Cu) Alloy Nanoparticles.

We studied the binding energies of O species on face-centered-cubic PtM nanoparticles (NPs) with a Pt-skin layer using density functional theory calculations, where M is Co, Ni, or Cu. It is desirable to express the property by structural parameters rather than by calculated electronic structures such as the -band center. A generalized coordination number (GCN) is an effective descriptor to predict atomic or molecular adsorption energy on Pt-NPs.

Rational Synthesis for a Noble Metal Carbide.

Transition metal carbides have attractive physical and chemical properties that are much different from their parent metals. Particularly, noble metal carbides are expected to be promising materials for a variety of applications, particularly as efficient catalysts. However, noble metal carbides have rarely been obtained because carbide phases do not appear in noble metal-carbon phase diagrams and a reasonable synthesis method to make noble metal carbides has not yet been established.

Theoretical design of a technetium-like alloy and its catalytic properties.

Based on the concept of density of states (DOS) engineering, we theoretically designed a pseudo-Tc material (Mo-Ru alloy) and investigated its electronic structure, phase stability and catalytic activity by using density functional theory. Through comparing the DOS shape, peak distribution, and DOS area differences between Tc and the Mo-Ru alloy, we noticed that bcc-MoRu and hcp-MoRu had the most similar electronic structures to Tc. The excess energies after entropy correction of hcp-MoRu and bcc-MoRu are stable when the temperature is up to 765 and 745 K, respectively.

Multiyear microgrid data from a research building in Tsukuba, Japan.

Microgrids comprising renewable energy technologies are often modelled and optimised from a theoretical point of view. Verification of theoretical systems with data of actually implemented systems in the field rarely occurs in an open manner, especially on the intermediate scale of research buildings. To enable modelling of the actual microgrid performance of a research environment, we present a multiyear dataset of a microgrid with solar arrays and a battery.

Emergence of high ORR activity through controlling local density-of-states by alloying immiscible Au and Ir.

The electronic structure of surface atoms has a great effect on catalytic activity because the binding energy of reactants is closely related to the electronic structure. Therefore, designing and controlling the local density of states (LDOS) of the catalyst surface would be a rational way to develop innovative catalysts. Herein, we first demonstrate a highly active AuIr solid-solution alloy electrocatalyst for the oxygen reduction reaction (ORR) by emulating the Pt LDOS profile.

A CO Adsorption Site Change Induced by Copper Substitution in a Ruthenium Catalyst for Enhanced CO Oxidation Activity.

Ru is an important catalyst in many types of reactions. Specifically, Ru is well known as the best monometallic catalyst for oxidation of carbon monoxide (CO) and has been practically used in residential fuel cell systems. However, Ru is a minor metal, and the supply risk often causes violent fluctuations in the price of Ru.

Solid-Solution Alloy Nanoparticles of the Immiscible Iridium-Copper System with a Wide Composition Range for Enhanced Electrocatalytic Applications.

For the first time, we synthesize solid-solution alloy nanoparticles of Ir and Cu with a size of ca. 2 nm, despite Ir and Cu being immiscible in the bulk up to their melting over the whole composition range. We performed a systematic characterization on the nature of the Ir Cu solid-solution alloys using powder X-ray diffraction, scanning transmission electron microscopy coupled with energy-dispersive X-ray spectroscopy and X-ray photoelectron spectroscopy.

Theoretical study of tetrahedral site occupation by hydrogen in Pd nanoparticles.

To understand the enhanced effects and new hydrogen absorption properties of metal nanoparticles, we theoretically investigated the hydrogen absorption in Pd nanoparticles, adopting the Pd model of ca. 2.5 nm by using density functional theory.

A Synthetic Pseudo-Rh: NOx Reduction Activity and Electronic Structure of Pd-Ru Solid-solution Alloy Nanoparticles.

Rh is one of the most important noble metals for industrial applications. A major fraction of Rh is used as a catalyst for emission control in automotive catalytic converters because of its unparalleled activity toward NOx reduction. However, Rh is a rare and extremely expensive element; thus, the development of Rh alternative composed of abundant elements is desirable.

Electronic Structure and Phase Stability of PdPt Nanoparticles.

To understand the origin of the physicochemical nature of bimetallic PdPt nanoparticles, we theoretically investigated the phase stability and electronic structure employing the PdPt nanoparticles models consisting of 711 atoms (ca. 3 nm). For the Pd-Pt core-shell nanoparticle, the PdPt solid-solution phase was found to be a thermodynamically stable phase in the nanoparticle as the result of difference in surface energy of Pd and Pt nanoparticles and configurational entropy effect, while it is well known that the Pd and Pt are the immiscible combination in the bulk phase.

Image contrast enhancement of Ni/YSZ anode during the slice-and-view process in FIB-SEM.

Focused ion beam-scanning electron microscopy (FIB-SEM) is a widely used and easily operational equipment for three-dimensional reconstruction with flexible analysis volume. It has been using successfully and increasingly in the field of solid oxide fuel cell. However, the phase contrast of the SEM images is indistinct in many cases, which will bring difficulties to the image processing.

Why solid oxide cells can be reversibly operated in solid oxide electrolysis cell and fuel cell modes?

High temperature solid oxide cells (SOCs) are attractive for storage and regeneration of renewable energy by operating reversibly in solid oxide electrolysis cell (SOEC) and solid oxide fuel cell (SOFC) modes. However, the stability of SOCs, particularly the deterioration of the performance of oxygen electrodes in the SOEC operation mode, is the most critical issue in the development of high performance and durable SOCs. In this study, we investigate in detail the electrochemical activity and stability of La0.

A review of molecular-level mechanism of membrane degradation in the polymer electrolyte fuel cell.

Chemical degradation of perfluorosulfonic acid (PFSA) membrane is one of the most serious problems for stable and long-term operations of the polymer electrolyte fuel cell (PEFC). The chemical degradation is caused by the chemical reaction between the PFSA membrane and chemical species such as free radicals. Although chemical degradation of the PFSA membrane has been studied by various experimental techniques, the mechanism of chemical degradation relies much on speculations from ex-situ observations.

The effect of R249S carcinogenic and H168R-R249S suppressor mutations on p53-DNA interaction, a multi scale computational study.

In this study we have undertaken the theoretical analysis of the effect of R249S carcinogenic and H168R-R249S suppressor mutation at core domain of the tumor suppressor protein p53, on its natural interaction with DNA using a newly developed method. The results show that the carcinogenic mutation R249S affects the flexibility of L3 loop region in p53, inducing the loss of important hydrogen bonds observed at interaction in the wild-type with DNA, on the other hand the suppressor mutation H168R on the R249S assists in maintaining the wild-type like flexibility of the L3 region in p53 and thus recover the interaction terms lost in the carcinogenic mutation alone. The present study sets a new direction in the development of new drugs that may restore the interactions that lost as a consequence of the carcinogenic mutations in p53.