Physical Chemistry Chemical Physics

doi: 10.1039/d5cp90082dpmid: N/A

doi: 10.1039/d5cp90083bpmid: N/A

doi: 10.1039/d5cp90084kpmid: N/A

Li, Yuheng; Guo, Fengming; Lien, Shui-Yang; bin Mohd Yusoff, Abd. Rashid; Zheng, Zhihong; Zhang, Jingyun; Gao, Peng

doi: 10.1039/d5cp00373cpmid: 40201975

The widespread application of machine learning (ML) is profoundly transforming traditional research methods in materials science and chemistry, bringing new opportunities while also posing significant challenges and risks. Improper use of ML methods can lead to biased and misleading research outcomes. This review outlines the application processes of ML in the fields of materials science and chemistry, providing an in-depth analysis of potential issues at each stage with case studies, including data management, model construction, evaluation, and shared risks in data reporting. We emphasize the necessity of standardized use of ML and highlight the current crises faced in ML applications in scientific research. This review also summarizes a series of strategies to ensure the reliability and scientific validity of research results. It aims to offer practical guidance to researchers, helping them leverage the advantages of ML while applying these tools in a scientifically sound and compliant manner, avoiding common pitfalls, and promoting more rigorous research practices in materials science and chemistry.

Hou, Rujia; Zhang, Chi; Xu, Lei; Ding, Yuanqi; Xu, Wei

doi: 10.1039/d5cp00030kpmid: 40226976

Metal–organic nanostructures, composed of organic molecules as building blocks and metal atoms as linkers, exhibit high reversibility and flexibility and open up new vistas for the creation of novel metal–organic nanomaterials and the fabrication of functional molecule-based nanodevices. With the rapid development of emerging surface science and scanning probe microscopy, various metal–organic nanostructures, ranging from zero to two dimensions, have been prepared with atomic precision on well-defined metal surfaces in a bottom-up manner and further visualized at the submolecular (or even atomic) level. In such processes, the metal–organic interactions involved and the synergy and competition of multiple intermolecular interactions have been clearly discriminated as the cause of the diversity and preference of metal–organic nanostructures. Moreover, structural transformations can be controllably directed by subtly tuning such intermolecular interactions. In this perspective, we review recent exciting progress in the construction of metal–organic nanostructures on metal surfaces ranging from zero to two dimensions, which is mainly in terms of the selection of metal types (including sources), in other words, different metal–organic interactions formed. Subsequently, the corresponding structural transformations in response to internal or external conditions are discussed, providing mechanistic insights into precise structural control, e.g., by means of metal/molecule stoichiometric ratios (including through scanning probe microscopy (SPM) manipulations), thermodynamic control, introduction of extrinsic competing counterparts, etc. In addition, some other regulatory factors, such as the functionalization of organic molecules and the choice of substrates and lattices, which also crucially govern the structural transformations, are briefly mentioned in each part. Finally, some potential perspectives for metal–organic nanostructures are evoked.

Sampei, Hiroshi; Mizuguchi, Tetsuya; Saegusa, Koki; Nakamura, Makoto; Kimura, Koichi; Sekine, Yasushi

doi: 10.1039/d4cp04399epmid: 40163092

A method of quantum Fourier transform for multidimensional inputs of any periodicity was newly developed and conducted first-approximated simulations of the selected area electron diffraction patterns for the evaluation of nanosheet materials.

Zeng, Wenping; Huang, Jintao; Mao, Tingting; Meng, Jingxiang; Zheng, Xinbo; Cao, Yan; Min, Yonggang

doi: 10.1039/d5cp00224apmid: 40201981

We reported a simple method to synthesize carbon nanotubes (CNTs) and demonstrated their application in lithium-ion batteries. In this study, CNTs with a diameter of approximately 150 nm and a well-defined graphite lattice were synthesized through one-step annealing of melamine. The resulting composite negative electrode exhibited exceptional electrochemical cycling performance.

Jin, Yuming; Wang, Shuang; Nie, Xiaowa; Song, Chunshan; Guo, Xinwen

doi: 10.1039/d5cp00509dpmid: 40226899

This work investigated a series of metal dual-atom-modified g-C3N4 catalysts (CuM/g-C3N4, M = Mn, Fe, Co, Ni, Cu, Pd, In, Sn, Pt, and Bi) for the photoreduction of CO2 to C2 chemicals by density functional theory (DFT) calculations. It was found that CuPd/g-C3N4 has the best catalytic activity and selectivity for ethanol production, with *CO–*CO2 → *CO–*COOH as the energy-determining step which has a limiting free energy change (ΔGL) of 0.43 eV. CuSn/g-C3N4 has the best activity for ethylene generation, and the energy-determining step is *CHO-*CO → *CHOH-*CO, with a ΔGL of 0.68 eV. The adsorption free energies of key species such as *CO2 and *CO–*CO2 were identified as suitable descriptors to correlate the activity of CuM/g-C3N4 catalysts for CO2 reduction to ethanol. The activity of CO2 reduction to ethylene mainly depends on the desorption free energy of ethylene, and the CuSn/g-C3N4 catalyst was screened as a promising candidate for ethylene generation. This work reveals that the catalytic activity and product selectivity of CO2 photoreduction can be effectively regulated by carefully adjusting the composition of metal dual-atom active centers and their interactions with the g-C3N4 support, providing useful reference for future catalyst design.

Rath, Deb Kumar; Bansal, Love; Barwa, Kuldeep; Sahu, Bhumika; Ahlawat, Nikita; Chondath, Subin Kaladi; Kumar, Rajesh

doi: 10.1039/d5cp00176epmid: 40259817

A non-linear temperature-dependent Fano resonance in V2O5 micro-crystallites is discovered, which also is found to be dictated by the laser flux. A Gaussian temperature-dependent Fano parameter is observed and explained through an interferon creation/annihilation mechanism from/to phonons which was found to be a thermodynamically favorable process. Systematic temperature- and power-dependent Raman studies explain the electron–phonon interaction in V2O5 under resonant excitation. The non-linear dynamics of interferon (electron–phonon coupling state) formation with temperature are explained and an empirical relationship has been formulated to identify the temperature at which the interferon population is maximum, beyond which interferons get annihilated.

Morselli, Giovanni Rodrigues; Philippi, Frederik; Sabanay, Pedro Henrique de Paula; Bazito, Reinaldo Camino; Costa Gomes, Margarida; Ando, Rômulo Augusto

doi: 10.1039/d5cp00899apmid: 40261090

The DBU–CO2 adduct was characterized for the first time by 13C NMR with labelled 13CO2 and IR spectroscopy. Theoretical calculations were crucial to determine that the adduct is stable in ionic liquid medium in the presence of water. These findings provide new insights into superbase–CO2 interactions, unveiling a new potential route to CO2 activation.