Chemical Physics最新文献_第2页

How perfluorination alters PAH stability: Benchmarking DFT with CCSD(T) isomerization energies of perfluorinated PAHs

IF 2 3区化学

Chemical Physics Pub Date : 2025-03-24 DOI: 10.1016/j.chemphys.2025.112712

Amir Karton , Kasimir P. Gregory , Bun Chan

{"title":"How perfluorination alters PAH stability: Benchmarking DFT with CCSD(T) isomerization energies of perfluorinated PAHs","authors":"Amir Karton , Kasimir P. Gregory , Bun Chan","doi":"10.1016/j.chemphys.2025.112712","DOIUrl":"10.1016/j.chemphys.2025.112712","url":null,"abstract":"<div><div>We construct a comprehensive database of CCSD(T) isomerization energies of 64 polycyclic aromatic fluorinated compounds using the G4(MP2) composite ab initio method. This database includes a diverse range of structural motifs, including planar and non-planar configurations, and exhibits unique stability trends influenced by steric effects and F•••F repulsion. Perfluorination significantly alters the relative stabilities of polycyclic aromatic hydrocarbon isomers, with some isomer sets exhibiting near-complete reversals in energetic ordering. We use the G4(MP2) benchmark isomerization energies to evaluate the performance of DFT functionals. D4 dispersion corrections are critical for attaining mean absolute deviations (MADs) below the threshold of chemical accuracy. The best-performing functionals from each rung of Jacob's Ladder are (MADs given in parentheses): BLYP-D4 (4.5), M06-L-D4 (4.8), B3PW91-D4 (3.4), and PW6B95-D4 (3.3 kJ mol<sup>−1</sup>). This study underscores the current limitations of many DFT functionals and provides critical guidance for future studies on electron-deficient aromatic systems, including perfluorinated nanomaterials.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112712"},"PeriodicalIF":2.0,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143724266","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Single transition metal atom catalysts on defective VSeTe monolayer for efficient ORR

IF 2 3区化学

Chemical Physics Pub Date : 2025-03-24 DOI: 10.1016/j.chemphys.2025.112715

Lujing Zhao, Changmin Shi, Guangliang Cui, Hongmei Liu, Feifei Li

引用次数: 0

Quantum interference effects in graphene based side-coupled quantum ring: A non-equilibrium Green’s function approach

IF 2 3区化学

Chemical Physics Pub Date : 2025-03-22 DOI: 10.1016/j.chemphys.2025.112703

Parisa Seyfizadeh , A. Phirouznia

引用次数: 0

Janus XYZ2 (X/Y = Al, Ga, and In; X ≠ Y; Z = S, Se, and Te) monolayers: Excellent photocatalysts for water splitting

IF 2 3区化学

Chemical Physics Pub Date : 2025-03-22 DOI: 10.1016/j.chemphys.2025.112714

Changxin Wan , Hao An , Chunsheng Liu , Lan Meng , Wei Yan , Xiaohong Yan

{"title":"Janus XYZ2 (X/Y = Al, Ga, and In; X ≠ Y; Z = S, Se, and Te) monolayers: Excellent photocatalysts for water splitting","authors":"Changxin Wan , Hao An , Chunsheng Liu , Lan Meng , Wei Yan , Xiaohong Yan","doi":"10.1016/j.chemphys.2025.112714","DOIUrl":"10.1016/j.chemphys.2025.112714","url":null,"abstract":"<div><div>Two-dimensional (2D) Janus structures have attracted much attention due to the existence of built-in electric field. Here, we investigate photocatalytic properties of 2D Janus XYZ<sub>2</sub> (X/Y = Al, Ga, and In; X ≠ Y; Z = S, Se, and Te) monolayers. The results show that the bandgap satisfying water splitting in these structures reduce to (1.23 – Δφ) eV, where Δφ represents the work function difference of the Janus structures. Besides, the built-in electric field enhances the overpotential of hydrogen evolution reaction (HER), thus further increasing its reduction capability for water splitting. For example, AlInS<sub>2</sub> can achieve water splitting considering the built-in electric field, at pH = 0. Otherwise, the photocatalytic condition is not satisfied. Moreover, Janus AlGaS<sub>2</sub>, AlGaSe<sub>2</sub>, AlInS<sub>2</sub>, AlInSe<sub>2</sub>, and GaInS<sub>2</sub> monolayers satisfy water splitting in all acid-base solutions (pH = 0–14). All Janus XYZ<sub>2</sub> monolayers can absorb Ultraviolet (UV). The results reveal that 2D Janus XYZ<sub>2</sub> monolayers are remarkably excellent photocatalysts for water splitting.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112714"},"PeriodicalIF":2.0,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143696890","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Investigating the possible NU1025 drug delivery with graphene and boron nitride nanosheets using DFT and molecular docking computations

IF 2 3区化学

Chemical Physics Pub Date : 2025-03-22 DOI: 10.1016/j.chemphys.2025.112713

Fahime Alikhoshi , Ali Arab , Mahdi Sadeghi

引用次数: 0

Exploration of structural, mechanical and opto-electronic properties of Mg3PBr3 perovskite: A comparative DFT study

IF 2 3区化学

Chemical Physics Pub Date : 2025-03-22 DOI: 10.1016/j.chemphys.2025.112711

Krishna Kumar Mishra , Rajnish Sharma

{"title":"Exploration of structural, mechanical and opto-electronic properties of Mg3PBr3 perovskite: A comparative DFT study","authors":"Krishna Kumar Mishra , Rajnish Sharma","doi":"10.1016/j.chemphys.2025.112711","DOIUrl":"10.1016/j.chemphys.2025.112711","url":null,"abstract":"<div><div>We investigated the structural, mechanical, and optoelectronic properties of Mg<sub>3</sub>PBr<sub>3</sub> perovskite using density functional theory (DFT) with the generalized gradient approximation of Perdew–Burke–Ernzerhof (GGA-PBE), the meta-generalized gradient approximation (Meta-GGA or MGGA), and the hybrid Heyd–Scuseria–Ernzerhof (HSE06) functionals. Our results indicate that Mg<sub>3</sub>PBr<sub>3</sub> exhibits an indirect bandgap within the range of 1.53–2.33 eV based on the QE benchmark, making it a promising candidate for solar energy applications. Optical analyses reveal a strong absorption coefficient (1.80 × 10<sup>5</sup> cm<sup>−1</sup> using HSE06) and a refractive index within the optimal range (1.0–2.0). The material also demonstrates low reflectivity (<0.10) and stable dielectric constants, ensuring efficient photon utilization. Furthermore, a strong polarizability of 1.74 × 10<sup>−39</sup>C·m<sup>2</sup>·V<sup>−1</sup> (HSE06) and balanced susceptibility suggest its suitability for tandem solar cell applications. Phonon dispersion analysis confirms the dynamical stability of Mg<sub>3</sub>PBr<sub>3</sub>, as no imaginary frequencies are observed across the Brillouin zone, while strong optical modes indicate robust lattice interactions.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112711"},"PeriodicalIF":2.0,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143696889","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

First-principles investigation of Sc and Ti-decorated hBN monolayers as adsorbents and gas sensors for SF6 decomposition products

IF 2 3区化学

Chemical Physics Pub Date : 2025-03-20 DOI: 10.1016/j.chemphys.2025.112708

Hamza Ahmad , Munees Khan , Gamal A. Shazly , Mohammed Bourhia , Hameed Ur Rehman , Yuhuai Liu , Fang Wang

{"title":"First-principles investigation of Sc and Ti-decorated hBN monolayers as adsorbents and gas sensors for SF6 decomposition products","authors":"Hamza Ahmad , Munees Khan , Gamal A. Shazly , Mohammed Bourhia , Hameed Ur Rehman , Yuhuai Liu , Fang Wang","doi":"10.1016/j.chemphys.2025.112708","DOIUrl":"10.1016/j.chemphys.2025.112708","url":null,"abstract":"<div><div>The sulfur hexafluoride (SF<sub>6</sub>) gas disintegrates into low fluorine gases when high-voltage and power circuits are utilized often. Therefore, timely identification and collection of the degraded gases is essential to the SF<sub>6</sub> electrical circuit breakers (ECBs) successful functioning. This study used density functional theory (DFT) simulations to evaluate the gas sensing and adsorption properties of the SF<sub>6</sub> breakdown products SO<sub>2</sub>F<sub>2</sub>, SOF<sub>2</sub>, SO<sub>2</sub>, H<sub>2</sub>S, and HF on a Scandium (Sc) and Titanium (Ti) decorated hBN monolayer. The results showed that when exposed to gas molecules with appropriate adsorption energy, pure hBN desorption occurred quickly. Sc and Ti decoration of hBN may improve its adsorption capacity for uses in gas adsorption and sensing. The adsorption analysis of SO<sub>2</sub>F<sub>2</sub>, SOF<sub>2</sub>, SO<sub>2</sub>, H<sub>2</sub>S, and HF adsorbed on Sc-decorated hBN monolayer revealed the corresponding adsorption energies are -1.29, -1.21, -1.15, -1.06, and -0.94 eV. However, Ti-decorated hBN exhibits gas adsorption energies of -1.51, -1.31, -1.29, -1.17, and -0.99 eV, respectively. The investigation of the gas sensing mechanism focuses on the sensing material's band structure and work functions. Although Sc has lower adsorption energies than Ti, it was demonstrated that Sc decorated hBN was even more sensitive to all gas molecules than Ti. The room-temperature release time of gas molecules may be shortened to nanoseconds by heating them to 500 K or exposing them to UV radiation at 300 K. This study provides theoretical predictions for evaluating the gas sensing capabilities of hBN monolayer decorated with Sc and Ti for detecting SF<sub>6</sub> breakdown products.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112708"},"PeriodicalIF":2.0,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705838","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Microscopic mechanisms of thermal transport at the SiO2-water interface under the influence of wettability: A molecular dynamics study

IF 2 3区化学

Chemical Physics Pub Date : 2025-03-18 DOI: 10.1016/j.chemphys.2025.112700

Ming Ma , Xiaohui Zhang , Can Xiong , Xiaoyan Huang , Luyang Chen , Shan Qing , Hua Wang

{"title":"Microscopic mechanisms of thermal transport at the SiO2-water interface under the influence of wettability: A molecular dynamics study","authors":"Ming Ma , Xiaohui Zhang , Can Xiong , Xiaoyan Huang , Luyang Chen , Shan Qing , Hua Wang","doi":"10.1016/j.chemphys.2025.112700","DOIUrl":"10.1016/j.chemphys.2025.112700","url":null,"abstract":"<div><div>Amorphous silica (a-SiO<sub>2</sub>) nanoparticles play an important role in the fields of solar thermal utilization, nanofluids and thermomagnetic therapy. However, there is still a lack of understanding of the microscopic mechanism of heat transfer between nanoparticles and water, especially the wettability of nanoparticles. Here, we use molecular dynamics (MD) simulation to study the microscopic mechanism of heat transport between a-SiO<sub>2</sub> and water under the different wettability. The results show that the hydrogen bonds(H-bonds) heat conduction network is formed at the interface of the a-SiO<sub>2</sub> nanoparticles due to the H-bonds interaction between water molecules. In addition, with the increase of wettability, the thermal boundary conductance also increases. This is due to the formation of more H-bonds between water molecules at the interface of the a-SiO<sub>2</sub> nanoparticles, which slows down the exchange frequency of water molecules between the a-SiO<sub>2</sub> nanoparticles interface and the bulk water, increases the time scale of stay on the a-SiO<sub>2</sub> nanoparticles surface, and increases the probability of heat transfer between a-SiO<sub>2</sub> nanoparticles and water. The change of wettability leads to the change of water structure at the a-SiO<sub>2</sub> nanoparticles interface, forming a tetrahedral hydrogen bond structure similar to that of solid ice. The analysis of VDOS further confirms the key role of the vibration of the H-bonds network in the heat transport at the solid-liquid interface. Consequently, these insights provide a valuable theoretical framework for comprehending heat transport mechanisms at soft-hard interfaces.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112700"},"PeriodicalIF":2.0,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143682476","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Gemini 14-s-14 micelle-catalyzed study between ninhydrin and valine reaction by different techniques (spectroscopic and conductometric)

IF 2 3区化学

Chemical Physics Pub Date : 2025-03-17 DOI: 10.1016/j.chemphys.2025.112697

Dileep Kumar , Javed Masood Khan , Nazima Sultana , Mihalj Posa , Poonam Sharma , Bidyut Saha , Ajaya Bhattarai

{"title":"Gemini 14-s-14 micelle-catalyzed study between ninhydrin and valine reaction by different techniques (spectroscopic and conductometric)","authors":"Dileep Kumar , Javed Masood Khan , Nazima Sultana , Mihalj Posa , Poonam Sharma , Bidyut Saha , Ajaya Bhattarai","doi":"10.1016/j.chemphys.2025.112697","DOIUrl":"10.1016/j.chemphys.2025.112697","url":null,"abstract":"<div><div>Study between ninhydrin and valine (VL) reaction was investigated in 14-<em>s</em>-16 (<em>s</em> = 4 to 6) gemini surfactants (GS) by UV–visible spectroscopy. Rate constant (<em>k</em><sub>ψ</sub>) rises gradually and stays almost fixed with increasing [gemini]. Finally, at higher concentrations, we notice a sharp increment in rates. This uncommon influence of geminis at higher concentrations is assigned to modifications in their micellar structures. Catalytic behavior of geminis is unique and increased rates can be explained by applying a pseudo-phase model of micelles. Conductivity meter was employed to evaluate critical micellar concentration (cmc) of pure gemini micelles as well as their mixed system with reactants (ninhydrin and VL) at two different temperatures (303 K and 353 K). The cmc values of pure 14-<em>s</em>-14 surfactants at 303 K determined are concordant with the data obtained, previously. Several other constants and parameters, e.g., binding parameters, rate constants and thermodynamic quantities are also determined.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112697"},"PeriodicalIF":2.0,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143682414","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

DFT study on Al-integrated nitrogen-doped C60-fullerene for nitrous oxide reduction and carbon monoxide oxidation

IF 2 3区化学

Chemical Physics Pub Date : 2025-03-17 DOI: 10.1016/j.chemphys.2025.112707

Bita Farhadi , Muhammad Junaid , Muhammad Iqbal , Jingjing Zhang , Shokoufeh Mizani

引用次数: 0