Operation of Li-ion batteries below −20 °C is hindered by low electrolyte conductivity and sluggish solid-state diffusion in electrodes. Li metal anodes show promise for low-temperature operation, but few compositions exhibit high at reduced temperature while also allowing electrodeposition/stripping with Coulombic efficiency. Here, we that the efficiency can be substantially improved temperatures (−60 °C) tailoring solid-electrolyte interphase (SEI) structure through use two classes...

Using density functional theory calculations, we show how CO2 adsorption on perfect and reduced anatase TiO2 (101) surfaces can be substantially modified by the presence of surface Ag Pt octamer clusters. We find that is affected even at sites where adsorbate not in direct contact with octamer, which attribute to charge donation from Ag/Pt-modified surface, as well an electrostatic competition between attractive (Ti–O) repulsive (Ti–C) interactions. In addition, TiO2-supported octamers offer...

Electroplating has been the main focus in mitigating dendrite growth on Li-metal electrode; however, stripping process is equally critical, since nonsmooth Li surface during will lead to nonuniform local current density, planting seeds for growth. In this paper, density functional theory (DFT) and kinetic Monte Carlo (KMC) techniques were combined investigate vacancy evolution interfaced with different solid–electrolyte interphase (SEI) materials. It was found that lithiophilic interface,...

The adsorption of n-alkanes onto Brønsted-acid sites is a key step in the catalytic cracking alkanes. Employing configurational-bias Monte Carlo simulations, we have investigated how ratio equilibrium constants for central C–C bonds relative to terminal (i.e., selectivity ratio) zeolites influenced by Si/Al and Al distribution. A new computational approach was implemented, developed force field validated comprehensive comparison between simulation results experimental data number zeolites....

Structural and electronic properties of Agn Ptn (n = 2, 4, 8) clusters deposited on anatase TiO2 (101) surface were investigated using density functional theory. Binding mechanisms that characterize subnanometer the effect cluster size adsorption behavior are explored. The restricted movement interfacial atoms interaction top layer atom with support found to affect characteristics. Metal nanoparticle encapsulation by is explained via tendency maximize orbital overlaps between atoms....

By combining first-principles calculations and classical molecular simulations, an atomistic-level of understanding was provided towards the notable change in CO2 adsorption upon light treatment two recently reported photoactive metal-organic frameworks, PCN-123 Cu2 (AzoBPDC)2 (AzoBiPyB). It demonstrated that reversible decrease gas isomerization can be primarily attributed to blocking strong adsorbing sites at metal nodes by azobenzene molecules a cis configuration. The same mechanism found...

We investigated gas adsorption and diffusion in an emerging pillared-bilayer metal–organic framework (MOF), Zn-AIP-AZPY (aip, 5-aminoisophthalic acid; azpy, 4,4′-azobipyridine). This work demonstrated that the crystal structure of this flexible MOF could be controlled by two different activation methods: thermal chemical activation. The pore limiting diameter thermally activated compound was ∼3.7 Å, whereas fully one via methanol extraction 2.92 Å. Although aperture size smaller than kinetic...

The success of polyacrylic acid (PAA) to suppress Li dendrite growth suggests that the mechanical properties polymer-based coatings, including modulus, toughness, and interfacial adhesion are important design criteria. However, measurement thin PAA, as well other polymer coatings reactive Li-metal anode surface is limited experimentally challenging computationally. In this paper, a strategy was proposed estimate delamination PAA(polymer)/Li interface, based on bonding nature at simpler PAA...

This study proposes ab initio neural network force fields with physically motivated features to offer superior accuracy in describing adsorbate–adsorbent interactions of nonpolar (CO 2 ) and polar (H O CO) molecules metal–organic frameworks open-metal sites.

The lithium stripping process generates vacancies, which may accumulate as voids and lead to uneven current distribution dendrite growth in the following plating cycles. A stack pressure is typically required during stripping, but how optimize not clear. In this work, extremely lithiophilic Li/Li 2 O lithiophobic Li/LiF interfaces were used reveal combining effect of interface interaction induced creep on critical density (CCD). multiscale simulation scheme with Density Functional Theory...

We present a systematic and comprehensive investigation of available CO2 force fields for their predictions adsorption properties in 156 geometrically diverse zeolite structures. The comparison reveals that large discrepancy the predicted properties, by more than 2 orders magnitude, may exist. Especially, variation different appears to be pronounced zeolites with confined pore features, which can attributed repulsive characteristics fields. especially impacts are deemed best materials carbon...

We highlight three articles in which investigators assessed the impacts of nanoparticle shape on their interactions with organisms.

Upon the injection of electrons, supported Pt clusters stabilize adsorption bent-form CO₂ species and facilitate formation CO₂⁻ anions.

This main purpose of this study is to understand the self-seeking behavior participants in developed kiosks that provides interactive service at Huashan Creative Park Taipei City. To user patterns, log data from actual cases kiosk were collected and analysed by web usage mining. 5724 sessions 8 for month December, 2013. Sequential profiles patterns captured applying sequence-based representation schemes association with Markov models enhanced K-mean clustering algorithms sequence mining...

Many innovative information communication technology (ICT) products and services that fail are not for lack of advanced but because a failure to understand real users' needs. The experiences feedbacks on new applications have become important components in the development ICT services. Therefore, an emperical approach identify needs underpin product requirements can support significantly. A user-centric multidisciplinary research based life experiments- "Taiwan Living Lab" has been set up...

Developing Brønsted acid zeolites that can enable more effective alkane cracking by promoting the breaking of its central bonds for minimal methane production plays a critical role in petroleum industry. In this study, we computationally investigate than 1 million distinct T-site environments to identify promising favor adsorption with near sites. To make such large-scale screening feasible, new entropy estimation algorithm is developed. This approach requires orders magnitude shorter...

Health promotion must be emphasized to achieve the World Organization goal of health for all. Since global population is aging rapidly, ComCare elder health-promoting service was developed by Taiwan Institute Information Industry in 2011. Based on Pender model, offers five categories functions address everyday needs seniors: nutrition management, social support, exercise responsibility, stress management. To assess overall and improve understanding behavior elders, this study analyzed...

Lithium metal electrodes promise high energy density batteries due to its specific capacity (3,860 mAhg –1 ) and lowest reduction potential, but Li dendrite growth still occurs in both liquid electrolyte solid electrolytes. In electrolytes, the surface is always covered by inorganic organic layers which called interphase (SEI) of either electrolytes itself or an interlayer formed decomposed Therefore, atomistic level stripping plating processes occur at Li/SEI interfaces. Maintaining a...