从化学视角剖析烫发、染发原理及顺序*

从头发的结构和组成出发分析头发形状和颜色改变的可能性,剖析烫发、染发的化学原理,阐释先烫发后染发的本质原因,从化学视角辨证地看待烫发、染发的利弊。     

Bicomponent Cocatalyst Decoration on Flux-assisted CaTaO2N Single Crystals for Photocatalytic CO2 Reduction under Visible Light

Cubic-like CaTaO₂N photocatalysts with high crystallinity and uniform particle size were successfully prepared by the flux-assisted nitridation method. The growth of CaTaO₂N single crystals under different synthesis conditions was systematically investigated to understand the effects of the crystallinity and optical property on photocatalytic performance of CO₂ reduction. Moreover, the modification of CaTaO₂N single crystals with core-shell Ni−Ag bicomponent cocatalyst by two-step decoration process gave a 2.4 times higher amount of CO evolution than the deposition of sole Ag cocatalyst, because of the synergistic effects of bicomponent cocatalyst on the interfacial electron transfer and surface catalytic process. This study provides a valuable way to construct high-crystalline photocatalysts with effective bicomponent cocatalyst for visible-light-driven CO₂ reduction with H₂O.     

Chemical bonding in representative astrophysically relevant neutral,cation, and anion HCnH chains

Most existing studies assign a polyynic and cumulenic character of chemical bonding in carbon-based chains relying on values of the bond lengths. Building on our recent work, in this paper we add further evidence on the limitations of such an analysis and demonstrate the significant insight gained via natural bond analysis. Presently reported results include atomic charges, natural bond order and valence indices obtained from ab initio computations for representative members of the astrophysically relevant neutral and charged HC_2k/2k+1H chain family. They unravel a series of counter-intuitive aspects and/or help naive intuition in properly understanding microscopic processes, e.g., electron removal from or electron attachment to a neutral chain. Demonstrating that the Wiberg indices adequately quantify the chemical bonding structure of the HC_2k/2k+1H chains—while the often heavily advertised Mayer indices do not—represents an important message conveyed by the present study.     

单层MXene纳米片Ti2N电磁特性的过渡金属(Sc、V、Zr)掺杂效应

二维材料MXene纳米片由于具有较大的比表面积和较高的电子迁移率而受到广泛的关注。本文采用基于密度泛函理论的第一性原理计算,对单层MXene纳米片Ti₂N电磁特性的过渡金属(Sc、V、Zr)掺杂效应进行了系统研究。结果表明,所有过渡金属掺杂体系结合能均为负值,结构均稳定;其中Ti₂N-Sc体系的形成能为-2.242 eV,结构更易形成,且保持稳定;掺杂后Ti₂N-Sc、Ti₂N-Zr体系磁矩增大;此外,Ti₂N-Sc体系中保留了较高的自旋极化率,达到84.9%,可预测该体系在自旋电子学中具有潜在的应用价值。     

Discussion of “Virtual age,is it real?”

In this note, some point of views on virtual ages are presented in terms of the discussion paper written by Finkelstein and Cha, which include generalized stochastic order‐based virtual ages, system‐level virtual ages, virtual ages in Weibull distribution and repair degrees with virtual ages. Finally, some possible future researches on virtual ages are described.     

Electrochemical dehydrogenative N–H/N–H coupling reactions

The N–N bond is present in many important organic compounds, such as hydrazines, pyrazoles, azos, etc. Many methods based on transition metal catalyzed N–N coupling or functionalization of hydrazine have been reported for the synthesis of N–N containing organic compounds. In recent years, electrochemical dehydrogenative N–H/N–H coupling has become a powerful tool for the construction of N–N bearing organic compounds. The electrochemical methods employ electrons as traceless redox reagents instead of chemicals and produce hydrogen as the only byproduct. In this review, we summarize the recent advances in the electrochemical dehydrogenative N–H/N–H coupling reactions with focus on the mechanistic insights and synthetic applications of these transformations.     

Enhanced 1T′-Phase Stabilization and Chemical Reactivity in a MoTe2 Monolayer through Contact with a 2D Ca2N Electride

Among the widely studied 2D transition metal dichalcogenides (TMDs), MoTe₂ has attracted special interest for phase-change applications due to its small 2H-1T′ energy difference, yet a large scale phase transition without structural disruption remains a significant challenge. Recently, an interesting long-range phase engineering of MoTe₂ has been realized experimentally by Ca₂N electride. However, the interface formed between them has not been well understood, and moreover, it remains elusive how the presence of Ca₂N would affect the basal plane reactivity of MoTe₂. To address this, we performed density functional theory (DFT) calculations to investigate the potential of tuning the phase stability and chemical reactivity of a MoTe₂ monolayer via interacting with Ca₂N to form a van der Walls heterostructure. We found that the contact nature at the 2H-MoTe₂/Ca₂N interface is Schottky-barrier-free, allowing for the spontaneous electron transfer from Ca₂N to 2H-MoTe₂ to make it strongly n-type doped. Moreover, Ca₂N doping significantly lowers the energy of 1T′-MoTe₂ and dynamically triggers the 2H-to-1T′ transformation. The Ca₂N-induced phase modulation can also be applied to tune the phase energetics of MoS₂ and MoSe₂. Furthermore, using H adsorption as the testing ground, we also find that the H binding on the basal plane of MoTe₂ is enhanced after forming heterostructure with Ca₂N, potentially providing basis for surface modification and other related catalytic applications.