Computational and Theoretical Chemistry最新文献_第2页

DFT-based, Monte Carlo and Grand Canonical Monte Carlo simulations of nitro-organic pollutants 4-nitrophenol, 2-nitrophenol, 9-nitroanthracene and nitrogen trifluoride interacting with water in zeolite imidazole framework (ZIF-8) 基于 DFT、蒙特卡洛和大卡农蒙特卡洛模拟硝基有机污染物 4-硝基苯酚、2-硝基苯酚、9-硝基蒽和三氟化氮在沸石咪唑框架 (ZIF-8) 中与水的相互作用

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-11-17 DOI: 10.1016/j.comptc.2024.114995

Celia Adjal , Nabila Guechtouli , Vicente Timón , Rahma Boussassi , Dalila Hammoutène , María Luisa Senent

{"title":"DFT-based, Monte Carlo and Grand Canonical Monte Carlo simulations of nitro-organic pollutants 4-nitrophenol, 2-nitrophenol, 9-nitroanthracene and nitrogen trifluoride interacting with water in zeolite imidazole framework (ZIF-8)","authors":"Celia Adjal , Nabila Guechtouli , Vicente Timón , Rahma Boussassi , Dalila Hammoutène , María Luisa Senent","doi":"10.1016/j.comptc.2024.114995","DOIUrl":"10.1016/j.comptc.2024.114995","url":null,"abstract":"<div><div>We report in this study the behaviour of adsorbed Nitrogen-volatile organic compounds (NVOCs) such as 2NP (2-Nitrophenol), 4NP (4-Nitrophenol), 9NAnt (9-Nitroanthracene), NF<sub>3</sub> (Nitrogen trifluoride) with and without water in Zinc-Imidazolate Framework (ZIF-8) using the Density Functional Theory (DFT). The work considers both single and multiple molecular capture of different species of pollutants, along with theoretical research based on force fields to determine the maximum number of molecules that can be loaded inside the material. Negative adsorption energy is obtained when each pollutant is considered separately or in mixtures. The values range from −2.6 kJ/mol to −137.1 kJ/mol depending on the size of adsorbed species. Modelling of the adsorbed pollutants on ZIF-8 towards the use of the code CASTEP show the possible interaction with the imidazole rings of the bulk crystal. The interaction energy (E<sub>int</sub>) indicates that the capture of 2NP and 4NP is more favourable with H<sub>2</sub>O than 9NAnt and NF<sub>3</sub>. More specifically, E<sub>int</sub> corresponding to one water molecule with one pollutant (4NP, 2NP, 9NAnt, NF<sub>3</sub>) is −0.473, −5.580, +0.588, and +8.307 kJ/mol, respectively. The Connolly surface was calculated to gain a better understanding of the volume and surface accessibility of ZIF-8, which helps to predict and support CASTEP results. Finally, an isotherm study was conducted using a Monte Carlo simulation, which proved useful in interpreting the most probable mechanism of the competing mixed capture. The results obtained were similar to those provided by Density Functional Theory (DFT).</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1243 ","pages":"Article 114995"},"PeriodicalIF":3.0,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142698693","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Investigation of the adsorption behavior of the adenine nucleobase molecules on the WS2 nanosheets and their transition metal (Co, Ni) modified structures via DFT 通过 DFT 研究腺嘌呤核碱基分子在 WS2 纳米片及其过渡金属（Co、Ni）修饰结构上的吸附行为

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-11-13 DOI: 10.1016/j.comptc.2024.114983

Farag M.A. Altalbawy , Uday Abdul-Reda Hussein , Soumya V. Menon , Anjan Kumar , Bharti Kumari , Rajni Verma , G.V. Siva Prasad , Mohammed Ayad Alboreadi , Zainab Ahmed Hamodi , Hussein Ghafel Shakie , Muthna kereem

{"title":"Investigation of the adsorption behavior of the adenine nucleobase molecules on the WS2 nanosheets and their transition metal (Co, Ni) modified structures via DFT","authors":"Farag M.A. Altalbawy , Uday Abdul-Reda Hussein , Soumya V. Menon , Anjan Kumar , Bharti Kumari , Rajni Verma , G.V. Siva Prasad , Mohammed Ayad Alboreadi , Zainab Ahmed Hamodi , Hussein Ghafel Shakie , Muthna kereem","doi":"10.1016/j.comptc.2024.114983","DOIUrl":"10.1016/j.comptc.2024.114983","url":null,"abstract":"<div><div>In this work, the adsorption and sensing properties of adenine nucleobases on the surface of WS<sub>2</sub> nanosheets modified with Co and Ni transition metals have been examined using the density functional theory (DFT) calculations. The adsorption energies and optimum distances of nucleobases towards the modified nanostructures have been evaluated to describe the structural stability. Because of negative and large adsorption energies, all the adsorption processes are spontaneous with chemisorption nature. Smaller band gap of the Co and Ni modified WS<sub>2</sub> nanosheets indicates relatively improved conductivity of these nanostructures compared with the pristine system. Based on spin-polarized calculations, the Co and Ni functionalized WS<sub>2</sub> nanosheets exhibit magnetic properties with large magnetic moments. This investigation demonstrated that Co and Ni modified WS<sub>2</sub> substrates possess superior sensing properties as compared to the pristine ones. Therefore, the sensor nanomaterial may be strongly utilized in detecting and biosensing of adenine nucleobases.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1243 ","pages":"Article 114983"},"PeriodicalIF":3.0,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142698689","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

Role of substitution Zr-site on the electronic structure and magnetic properties of BaTiO3 materials: A first principles calculation 取代的 Zr 位对 BaTiO3 材料的电子结构和磁性能的影响：第一原理计算

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-11-13 DOI: 10.1016/j.comptc.2024.114989

Vu Tien Lam , Nguyen Huu Lam , Duong Quoc Van , Nguyen Hoang Thoan , Nguyen Ngoc Trung , Dang Duc Dung

引用次数: 0

Catalytic pyrolysis mechanism of tetrabromobisphenol A by calcium oxide: A density functional theory study 氧化钙催化四溴双酚 A 的热解机理：密度泛函理论研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-11-12 DOI: 10.1016/j.comptc.2024.114987

Jiankai Ou , Lufang Zhao , Yang Long , Yu Jiang , Xin Mu , Jinbao Huang , Hong Wang

{"title":"Catalytic pyrolysis mechanism of tetrabromobisphenol A by calcium oxide: A density functional theory study","authors":"Jiankai Ou , Lufang Zhao , Yang Long , Yu Jiang , Xin Mu , Jinbao Huang , Hong Wang","doi":"10.1016/j.comptc.2024.114987","DOIUrl":"10.1016/j.comptc.2024.114987","url":null,"abstract":"<div><div>In this paper, the mechanisms of catalytic pyrolysis of tetrabromobisphenol A (TBBPA) by calcium oxide (CaO) were studied through density functional theory methods. The results indicate that the phenolic hydroxyl group of TBBPA is the preferred site for CaO to extract protons, and the generated anion further transforms into 2,6-dibromophenol via demethylation and hydrogen transfer reactions. The reaction activity of CaO with hydrogen bromide is relatively high, with an energy barrier of 133.2 kJ/mol. CaO produces calcium ions, which combine with bromine ions to form calcium bromide to achieve the purpose of fixing bromine. In addition, the participation of calcium ions results in the O<img>H bond being easier to crack, which further lowers the reaction energy barrier of keto-enol tautomerism reactions H<sub>2</sub>O produced during catalytic pyrolysis also has an obvious catalytic effect, and the energy barrier of the keto-enol tautomerism reaction decreased from 309.1 kJ/mol to 150.6 kJ/mol with the participation of H<sub>2</sub>O.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1242 ","pages":"Article 114987"},"PeriodicalIF":3.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657024","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

Cation–anion chalcogen bonds in ion pairs: A combined crystallographic survey and computational investigation 离子对中的阳离子-阴离子缩醛键：晶体学调查与计算研究的结合

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-11-12 DOI: 10.1016/j.comptc.2024.114985

Hui Liu , Zijian Han , Yunxiang Lu , Zhijian Xu , Weiliang Zhu

引用次数: 0

Research on N, Ne, and P adsorption on boron-germanene nanoribbons for nano sensor applications 用于纳米传感器应用的硼-锗纳米带对 N、Ne 和 P 的吸附研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-11-12 DOI: 10.1016/j.comptc.2024.114988

Hoang Van Ngoc, Huynh Thi Phuong Thuy

{"title":"Research on N, Ne, and P adsorption on boron-germanene nanoribbons for nano sensor applications","authors":"Hoang Van Ngoc, Huynh Thi Phuong Thuy","doi":"10.1016/j.comptc.2024.114988","DOIUrl":"10.1016/j.comptc.2024.114988","url":null,"abstract":"<div><div>The study investigated the adsorption of N, P, and Ne atoms on boron-germanene nanoribbons (BGeNRs) using density functional theory (DFT) and the Vienna Ab initio Simulation Package (VASP). Results indicated that both the pristine and adsorbed configurations exhibited metallic behavior. While the pristine and Ne-adsorbed configurations were nonmagnetic, the N- and P-adsorbed configurations displayed magnetic moments of 1.81 μ<sub>B</sub> and 1.21 μ<sub>B</sub>, respectively. The <em>N</em>-adsorbed configuration had the lowest adsorption energy, whereas the Ne-adsorbed configuration exhibited a positive adsorption energy. Multi-orbital hybridization analysis revealed that hybridization processes predominantly occurred in the conduction band at energy levels corresponding to the σ bond. Charge density difference analysis showed significant charge transfer between the substrate and the adsorbed elements. Additionally, optical properties, including the real and imaginary parts of the dielectric function, absorption coefficient, and electron-hole density, were systematically examined to highlight the variations. The findings underscore the potential application of BGeNR materials in nanosensors.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1242 ","pages":"Article 114988"},"PeriodicalIF":3.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657518","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

Geometrical features and chemical adsorptions of (Ag3Sn)n clusters (Ag3Sn)n 簇的几何特征和化学吸附作用

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-11-12 DOI: 10.1016/j.comptc.2024.114986

Qiman Liu , Manli Zhang

{"title":"Geometrical features and chemical adsorptions of (Ag3Sn)n clusters","authors":"Qiman Liu , Manli Zhang","doi":"10.1016/j.comptc.2024.114986","DOIUrl":"10.1016/j.comptc.2024.114986","url":null,"abstract":"<div><div>The Ag-Sn alloys are famous ancient intermetallics, with the Ag<sub>3</sub>Sn being a crucial component of the phase diagram. Recently, Ag<sub>3</sub>Sn nanoparticles showcase efficient catalytic CO oxidation capabilities. Here, structural features and stability of (Ag<sub>3</sub>Sn)<sub>n</sub> (n = 1–6) clusters are first analyzed in detail. The results reveal that structures of them evolve from cages to close-packed icosahedra, where Ag are distributed on cores and gradually aggregated, whereas Sn occupy edge positions and become dispersed. Moreover, the icosahedral (Ag<sub>3</sub>Sn)<sub>3</sub> has a higher stability than that of its neighbors and can maintain the structural integrity at 700 K. The molecular orbitals reveal that the (Ag<sub>3</sub>Sn)<sub>3</sub> has an electronic open-shell configuration of 1S<sup>2</sup>1P<sup>6</sup>1D<sup>10</sup>2S<sup>2</sup>1F<sup>1</sup>, which is confirmed by the density of states. Electrostatic potential surfaces show that (Ag<sub>3</sub>Sn)<sub>n</sub> have significant electron-deficient σ-hole regions at Ag sites, which can make C<img>O stretching frequencies and bond lengths have red-shifts. Adsorption energies between (Ag<sub>3</sub>Sn)<sub>n</sub> and CO display odd–even oscillations, ranging from (0.43–0.68) eV, and the direction of charge flows is from CO → clusters. Our work provides inferences to structure evolutions and adsorptions of the Ag<sub>3</sub>Sn alloy at the atomic level.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1242 ","pages":"Article 114986"},"PeriodicalIF":3.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657676","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

Binuclear complexes of all first row 3d metals (Sc to Zn) with a cyclic N4-tetradentate ligand: metal-metal bond strengths and bond orders 所有第一排 3d 金属（Sc 至 Zn）与环状 N4-十四酸酯配体的双核配合物：金属-金属键强度和键序

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-11-12 DOI: 10.1016/j.comptc.2024.114944

Salma Sultana, R.H. Duncan Lyngdoh

引用次数: 0

Influence of 2,1,3-pyrazinochalcogenadiazoles structure on their dimerization via chalcogen bonding (chalcogen = S, Se, Te) 2,1,3-吡嗪基胆原二唑结构对其通过胆原键（胆原 = S、Se、Te）进行二聚化的影响

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-11-09 DOI: 10.1016/j.comptc.2024.114984

Qiaoyu Wei , Hui Wang , Andrey V. Zibarev

{"title":"Influence of 2,1,3-pyrazinochalcogenadiazoles structure on their dimerization via chalcogen bonding (chalcogen = S, Se, Te)","authors":"Qiaoyu Wei , Hui Wang , Andrey V. Zibarev","doi":"10.1016/j.comptc.2024.114984","DOIUrl":"10.1016/j.comptc.2024.114984","url":null,"abstract":"<div><div>Chalcogen bonding (<em>ChB</em>) is an σ-hole-driven secondary bonding interaction (SBI). The crystalline 2,1,3-<em>benzo</em>chalcogenadiazoles involved in organic optoelectronics is exemplified by [E···N]<sub>2</sub> supramolecular synthon. For 5,6- R<sub>2</sub> −2,1,3-<em>pyrazino</em>chalcogenadiazoles E-<strong>M</strong> and [E···N]<sub>2</sub>-bonded (E-<strong>M</strong>)<sub>2</sub> (E = S, Se, Te; R/<strong>M</strong> = H/<strong>1</strong>, Me/<strong>2</strong>, CN/<strong>3</strong>), gas-phase and dichloromethane solution calculations are performed. The molecular electrostatic potential suggests that changes in E, R influence σ- and π-holes of E-<strong>M</strong>/(E-<strong>M</strong>)<sub>2</sub>. Distant R acts via long-range electrostatic field effect. <em>ChB</em> strength increases in the order S < Se < Te, and (E-<strong>2</strong>)<sub>2</sub> < (E-<strong>1</strong>)<sub>2</sub> < (E-<strong>3</strong>)<sub>2</sub>. The main driving forces are electrostatic and dispersion interactions. Crystalline S-<strong>1</strong> and Se-<strong>2</strong> have head-to-head dimers. Se-<strong>3</strong> shows head-to-tail chains via Se···N<sub>cyano</sub> <em>ChB</em>. A competition between different <em>ChB</em>, and, between <em>ChB</em> and other SBIs, should be considered in the design and synthesis of new E-<strong>M</strong>/(E-<strong>M</strong>)<sub>2</sub> for fundamentals and applications.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1242 ","pages":"Article 114984"},"PeriodicalIF":3.0,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657677","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

Investigation of the adsorption behaviors of novel Au3 cluster decorated arsenene nanosheets towards thiophene and methanethiol detection: A DFT study 新型 Au3 簇装饰砷烯纳米片对噻吩和甲硫醇检测的吸附行为研究：DFT 研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-11-09 DOI: 10.1016/j.comptc.2024.114975

Farag M.A. Altalbawy , Subbulakshmi Ganesan , I.A. Ariffin , Madan Lal , Rajni Verma , Safaa Mohammed Ibrahim , Mustafa Jassim Al-saray , Jaber Hameed Hussain , Mohammed Yaqob , Merwa Alhadrawi

{"title":"Investigation of the adsorption behaviors of novel Au3 cluster decorated arsenene nanosheets towards thiophene and methanethiol detection: A DFT study","authors":"Farag M.A. Altalbawy , Subbulakshmi Ganesan , I.A. Ariffin , Madan Lal , Rajni Verma , Safaa Mohammed Ibrahim , Mustafa Jassim Al-saray , Jaber Hameed Hussain , Mohammed Yaqob , Merwa Alhadrawi","doi":"10.1016/j.comptc.2024.114975","DOIUrl":"10.1016/j.comptc.2024.114975","url":null,"abstract":"<div><div>First principles calculations were carried out to describe the interactions between Au<sub>n</sub>-arsenene nanosheets and methanethiol/thiophene molecules. Both Au-arsenene and Au<sub>3</sub>-arsenene nanosheets exhibit smaller band gap than the pure arsenene system due to the emergence of new energy bands near the Fermi level. Thus, the conductivity and sensor capabilities are significantly enhanced for the Au functionalized arsenene nanosheets. Calculated formation energies of −2.38 eV and −5.37 eV for Au-arsenene and Au<sub>3</sub>-arsenene nanosheets indicate their structural stability. The adsorption of methanethiol and thiophene molecules on the Au-arsenene substrates spontaneously occurs due to the negative calculated adsorption energies. Besides, thiophene molecule exhibits the highest adsorption energy (−0.52 eV) on the Au-arsenene substrate through its S atom strongly connected to the Au atom. The moderate adsorption energies indicate the shorter recovery times for sensing applications. Our work sheds light on the exploration of Au-arsenene as an effective candidate for sensing methanethiol and thiophene molecules.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1243 ","pages":"Article 114975"},"PeriodicalIF":3.0,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142698691","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