Pub Date : 2024-09-27DOI: 10.1016/j.comptc.2024.114886
Muhammad Abdul Moiz
First principle calculations were performed on iron doped zinc oxide (Fe-ZO) to reduce its bandgap to optimize its visible light absorption. The doping of iron in the ZO is done via supercells of Zn1-xFexO. The doped systems are analyzed using generalized gradient approximation plane wave pseudopotential on density functional theory, or local density approximation and LDA + U with PBE. The computational analysis reveals that the bandgap reduced with increasing dopant concentration. Furthermore, a robust absorption is observed toward the visible region of the spectrum. This enhances its ability as a photochemical material to increase degradation rates of industrial grade dyes.
对掺铁氧化锌（Fe-ZO）进行了第一原理计算，以降低其带隙，优化其对可见光的吸收。铁在氧化锌中的掺杂是通过 Zn1-xFexO 超胞完成的。使用密度泛函理论的广义梯度近似平面波伪势，或局部密度近似和带有 PBE 的 LDA + U 对掺杂系统进行了分析。计算分析表明，带隙随着掺杂浓度的增加而减小。此外，在光谱的可见光区域观察到了强吸收。这增强了其作为光化学材料的能力，可提高工业级染料的降解率。
{"title":"Ab initio study of iron-doped zinc oxide for efficient dye degradation","authors":"Muhammad Abdul Moiz","doi":"10.1016/j.comptc.2024.114886","DOIUrl":"10.1016/j.comptc.2024.114886","url":null,"abstract":"<div><div>First principle calculations were performed on iron doped zinc oxide (Fe-ZO) to reduce its bandgap to optimize its visible light absorption. The doping of iron in the ZO is done via supercells of <em>Zn</em><sub>1-x</sub><em>Fe<sub>x</sub>O</em>. The doped systems are analyzed using generalized gradient approximation plane wave pseudopotential on density functional theory, or local density approximation and LDA + U with PBE. The computational analysis reveals that the bandgap reduced with increasing dopant concentration. Furthermore, a robust absorption is observed toward the visible region of the spectrum. This enhances its ability as a photochemical material to increase degradation rates of industrial grade dyes.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114886"},"PeriodicalIF":3.0,"publicationDate":"2024-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142422805","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}
Pub Date : 2024-09-26DOI: 10.1016/j.comptc.2024.114891
Alia Semab , Ali Raza Ayub , Saba Zahid , Mohammed A. Amin , Mohammed Aljohani , Fahad M. Almutairi , Majid S. Jabir , Hasan Majdi , Tamer H.A. Hasanin , Rasheed Ahmad Khera
An innovative and promising approach to developing sustainable energy solutions and promoting an eco-friendly society is the use of organic solar cells. The key component for a solution-processed bulk-heterojunction organic solar cell is the photoactive layer’s embedded donor and acceptor components. This research presents seven modified molecules comprising the A–D–A type structural configuration, entitled A1–A7. All these designed moieties exhibit marvelous outcomes in optoelectronic features, including λmax and band gap, owing to non-fullerene acceptors in the terminal regions. All these compounds are computationally assessed by employing B3LYP at 6-31G (d,p) basis set using chloroform solvent. Compared to the reference molecule, the designed molecules (A1, A2, A4, A5, A6, A7) have reflected breakthrough results. The prerequisite for directing the practical application of designed acceptors is the efficient charge transfer, evidenced by coupling the J61 donor complex with the designed A5 acceptor.
{"title":"A theoretical study on symmetrical non-fullerene electron acceptors molecules on BDTPT based derivatives to enhance photovoltaic properties of organic solar cells","authors":"Alia Semab , Ali Raza Ayub , Saba Zahid , Mohammed A. Amin , Mohammed Aljohani , Fahad M. Almutairi , Majid S. Jabir , Hasan Majdi , Tamer H.A. Hasanin , Rasheed Ahmad Khera","doi":"10.1016/j.comptc.2024.114891","DOIUrl":"10.1016/j.comptc.2024.114891","url":null,"abstract":"<div><div>An innovative and promising approach to developing sustainable energy solutions and promoting an eco-friendly society is the use of organic solar cells. The key component for a solution-processed bulk-heterojunction organic solar cell is the photoactive layer’s embedded donor and acceptor components. This research presents seven modified molecules comprising the A–D–A type structural configuration, entitled <strong>A1</strong>–<strong>A7</strong>. All these designed moieties exhibit marvelous outcomes in optoelectronic features, including λ<sub>max</sub> and band gap, owing to non-fullerene acceptors in the terminal regions. All these compounds are computationally assessed by employing B3LYP at 6-31G (d,p) basis set using chloroform solvent. Compared to the reference molecule, the designed molecules (<strong>A1</strong>, <strong>A2</strong>, <strong>A4</strong>, <strong>A5</strong>, <strong>A6</strong>, <strong>A7</strong>) have reflected breakthrough results. The prerequisite for directing the practical application of designed acceptors is the efficient charge transfer, evidenced by coupling the J61 donor complex with the designed <strong>A5</strong> acceptor.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114891"},"PeriodicalIF":3.0,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142422806","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}
Pub Date : 2024-09-26DOI: 10.1016/j.comptc.2024.114887
Luis Ignacio Perea-Ramírez , Paulino Zerón , Luis Ángel Zárate-Hernández , Guadalupe Castro , Marcelo Galván , Marco Franco-Pérez , Myrna H. Matus , Julián Cruz
Oxidative desulfurization (ODS) has emerged as a highly promising and effective complementary technique to hydrodesulfurization for reducing sulfur content in fossil fuels. Notably, ODS demonstrates superior efficacy in removing challenging sulfur compounds (SCs) such as 4-methyldibenzothiophene and 4,6-dimethyldibenzothiophene. Therefore, it is imperative to unveil the molecular mechanisms underlying the ODS process and comprehend the reactivity properties of the participating species, offering insights to explain the mechanisms implicated. In this study, a thorough analysis of the reaction coordinate associated with the ODS process for a specific set of SCs was undertaken. The approach involved utilizing the Density Functional Theory and comparing the results with prior experimental observations to ensure the relevance of the findings in this study. In addition, reactivity trends were rationalized by applying temperature-dependent chemical reactivity theory. In this way, these results contribute to understanding the ODS process, which is essential to an environmentally friendly fuel production.
{"title":"Theoretical study of the oxidative desulfurization reaction in sulfur compounds present in crude oil","authors":"Luis Ignacio Perea-Ramírez , Paulino Zerón , Luis Ángel Zárate-Hernández , Guadalupe Castro , Marcelo Galván , Marco Franco-Pérez , Myrna H. Matus , Julián Cruz","doi":"10.1016/j.comptc.2024.114887","DOIUrl":"10.1016/j.comptc.2024.114887","url":null,"abstract":"<div><div>Oxidative desulfurization (ODS) has emerged as a highly promising and effective complementary technique to hydrodesulfurization for reducing sulfur content in fossil fuels. Notably, ODS demonstrates superior efficacy in removing challenging sulfur compounds (SCs) such as 4-methyldibenzothiophene and 4,6-dimethyldibenzothiophene. Therefore, it is imperative to unveil the molecular mechanisms underlying the ODS process and comprehend the reactivity properties of the participating species, offering insights to explain the mechanisms implicated. In this study, a thorough analysis of the reaction coordinate associated with the ODS process for a specific set of SCs was undertaken. The approach involved utilizing the Density Functional Theory and comparing the results with prior experimental observations to ensure the relevance of the findings in this study. In addition, reactivity trends were rationalized by applying temperature-dependent chemical reactivity theory. In this way, these results contribute to understanding the ODS process, which is essential to an environmentally friendly fuel production.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114887"},"PeriodicalIF":3.0,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142422934","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}
Pub Date : 2024-09-26DOI: 10.1016/j.comptc.2024.114890
Antônio S.N. Aguiar , Cristiano M. Veloso , Yuri B.R. Tejota , José L.R. Martins , James O. Fajemiroye , Leonardo L. Borges , Ademir J. Camargo , Lucas D. Dias , Hamilton B. Napolitano
Cannabis sativa contains approximately 540 natural compounds, including terpenes and flavonoids, and approximately 100 of these compounds are phytocannabinoids, of which the most studied are Δ9-tetrahydrocannabinol and cannabidiol. Due to potential therapeutic properties and psychoactive effects dissociated from cannabis consumption, cannabidiol has received significant attention. This study focuses on molecular modeling and the electronic properties of cannabidiol and cannabidiol-type compounds using chemical reactivity descriptors, aiming to understand the potential antioxidant properties. The radicals formed during free radical scavenging processes were evaluated in thermodynamic and electronic terms through the mechanisms of hydrogen atom transfer and one-electron transfer. The topological parameters showed that the interactions are of the closed-shell type and have a van der Waals character, except where the OH group rotation occurs, resulting in an H bond. Calculations of OH bond dissociation enthalpy and ionization potential showed that CBD-C5 has the best antioxidant potential among cannabidiol-type compounds.
大麻含有约 540 种天然化合物，包括萜类和类黄酮，其中约 100 种是植物大麻素，研究最多的是其中的 Δ9-四氢大麻酚和大麻二酚。由于大麻二酚具有潜在的治疗特性和与食用大麻不同的精神作用，因此受到了广泛关注。本研究利用化学反应描述符，重点研究大麻二酚和大麻二酚类化合物的分子建模和电子特性，旨在了解其潜在的抗氧化特性。通过氢原子转移和单电子转移机制，对自由基清除过程中形成的自由基进行了热力学和电子学评估。拓扑参数显示，除了羟基旋转导致 H 键外，其他相互作用都属于闭壳类型，并具有范德华特性。OH 键解离焓和电离电位的计算表明，CBD-C5 在大麻二酚类化合物中具有最佳的抗氧化潜力。
{"title":"A comprehensive molecular analysis of cannabidiol: From solid state to antioxidant potential","authors":"Antônio S.N. Aguiar , Cristiano M. Veloso , Yuri B.R. Tejota , José L.R. Martins , James O. Fajemiroye , Leonardo L. Borges , Ademir J. Camargo , Lucas D. Dias , Hamilton B. Napolitano","doi":"10.1016/j.comptc.2024.114890","DOIUrl":"10.1016/j.comptc.2024.114890","url":null,"abstract":"<div><div><em>Cannabis sativa</em> contains approximately 540 natural compounds, including terpenes and flavonoids, and approximately 100 of these compounds are phytocannabinoids, of which the most studied are Δ<sup>9</sup>-tetrahydrocannabinol and cannabidiol. Due to potential therapeutic properties and psychoactive effects dissociated from cannabis consumption, cannabidiol has received significant attention. This study focuses on molecular modeling and the electronic properties of cannabidiol and cannabidiol-type compounds using chemical reactivity descriptors, aiming to understand the potential antioxidant properties. The radicals formed during free radical scavenging processes were evaluated in thermodynamic and electronic terms through the mechanisms of hydrogen atom transfer and one-electron transfer. The topological parameters showed that the interactions are of the closed-shell type and have a van der Waals character, except where the <img>OH group rotation occurs, resulting in an H bond. Calculations of O<img>H bond dissociation enthalpy and ionization potential showed that CBD-C<sub>5</sub> has the best antioxidant potential among cannabidiol-type compounds.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114890"},"PeriodicalIF":3.0,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142422933","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}
Pub Date : 2024-09-26DOI: 10.1016/j.comptc.2024.114880
Vishva Jeet Anand, Pradeep Kumar
In the present work, we have studied the reaction of N2O with the HO2 radical, employing kinetics and quantum chemical calculations. For quantum chemical calculations, we used the post-CCSD(T) method, which includes corrections from full triple excitations and partial quadratic excitations at the coupled-cluster level, and for the rate calculation we used transition state theory (TST). Quantitatively, our study suggests that after the reaction of N2O with the Criegee intermediate, the N2O + HO can be the fastest among the known reactions of N2O with important atmospheric oxidizing agents. In addition, among various known reaction of the N2O, the title reaction is the only hydrogen atom transfer (HAT) reaction of N2O.
{"title":"Bimolecular reaction of nitrous oxide (N2O) with hydroperoxy radical (HO2•): A computational study","authors":"Vishva Jeet Anand, Pradeep Kumar","doi":"10.1016/j.comptc.2024.114880","DOIUrl":"10.1016/j.comptc.2024.114880","url":null,"abstract":"<div><div>In the present work, we have studied the reaction of N<sub>2</sub>O with the HO<sub>2</sub> radical, employing kinetics and quantum chemical calculations. For quantum chemical calculations, we used the post-CCSD(T) method, which includes corrections from full triple excitations and partial quadratic excitations at the coupled-cluster level, and for the rate calculation we used transition state theory (TST). Quantitatively, our study suggests that after the reaction of N<sub>2</sub>O with the Criegee intermediate, the N<sub>2</sub>O + HO<span><math><msubsup><mrow></mrow><mrow><mn>2</mn></mrow><mrow><mo>•</mo></mrow></msubsup></math></span> can be the fastest among the known reactions of N<sub>2</sub>O with important atmospheric oxidizing agents. In addition, among various known reaction of the N<sub>2</sub>O, the title reaction is the only hydrogen atom transfer (HAT) reaction of N<sub>2</sub>O.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114880"},"PeriodicalIF":3.0,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142359584","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}
Pub Date : 2024-09-25DOI: 10.1016/j.comptc.2024.114889
Shoukat Hussain , Jalil Ur Rehman
Herein, perovskite CsPbBr3 material was computationally explored at pressure limits from 0.0 to 8.0 GPa using a 5-step (2GPa gap) calculation. CASTEP (Cambridge Serial Total Energy Package) program is used which is based on density functional theory (DFT), with an ultra-soft (US) pseudo-potential (SP) plane wave and the GGA-PBE exchange–correlation functional. When the pressure increases from 0.0 to 8.0 GPa, the bandgap decreases from 1.84 to 0.60 eV. In comparison to higher pressures, the bandgap decreases significantly until 8.0 GPa. The mechanical properties of the compound at various pressures are also investigated, which indicates that the compound is mechanically ductile and stable in nature. Various optical characteristics, such as the refractive index, loss function, absorption coefficient, and reflectivity, have been determined under pressure limits from 0.0 to 8.0 GPa. For solar cell applications, a compound with high absorption, refractive index, and optical conductivity is optimal.
{"title":"Investigation of structural, electronic, optical, and mechanical properties of perovskite CsPbBr3 material through induced pressure for photovoltaic applications: A DFT Insights","authors":"Shoukat Hussain , Jalil Ur Rehman","doi":"10.1016/j.comptc.2024.114889","DOIUrl":"10.1016/j.comptc.2024.114889","url":null,"abstract":"<div><div>Herein, perovskite CsPbBr<sub>3</sub> material was computationally explored at pressure limits from 0.0 to 8.0 GPa using a 5-step (2GPa gap) calculation. CASTEP (Cambridge Serial Total Energy Package) program is used which is based on density functional theory (DFT), with an ultra-soft (US) pseudo-potential (SP) plane wave and the GGA-PBE exchange–correlation functional. When the pressure increases from 0.0 to 8.0 GPa, the bandgap decreases from 1.84 to 0.60 eV. In comparison to higher pressures, the bandgap decreases significantly until 8.0 GPa. The mechanical properties of the compound at various pressures are also investigated, which indicates that the compound is mechanically ductile and stable in nature. Various optical characteristics, such as the refractive index, loss function, absorption coefficient, and reflectivity, have been determined under pressure limits from 0.0 to 8.0 GPa. For solar cell applications, a compound with high absorption, refractive index, and optical conductivity is optimal.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114889"},"PeriodicalIF":3.0,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142359583","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}
Pyridine is a suitable surrogate of the fuel-nitrogen in flame studies. The goal of the present work was to extend the analysis of reactions of pyridyl radicals with O2. All reactions proceed following similar mechanisms, through the barrier-free addition of an O2 molecule and further development along two main paths: through barrier-free abstraction of an oxygen atom and through the formation of a seven-membered ring. The energies of the main intermediates of all three reactions, calculated relative to the pyridyl + O2 system, have similar values. All three reactions are characterized by the formation of 1λ2-pyrrole, as well as HCO, HCN, C2H2 and CO.
{"title":"Reaction mechanism of pyridine radicals with molecular oxygen: A theoretical study","authors":"A.S. Savchenkova , I.V. Chechet , S.G. Matveev , A.A. Konnov , A.M. Mebel","doi":"10.1016/j.comptc.2024.114883","DOIUrl":"10.1016/j.comptc.2024.114883","url":null,"abstract":"<div><div>Pyridine is a suitable surrogate of the fuel-nitrogen in flame studies. The goal of the present work was to extend the analysis of reactions of pyridyl radicals with O<sub>2</sub>. All reactions proceed following similar mechanisms, through the barrier-free addition of an O<sub>2</sub> molecule and further development along two main paths: through barrier-free abstraction of an oxygen atom and through the formation of a seven-membered ring. The energies of the main intermediates of all three reactions, calculated relative to the pyridyl + O<sub>2</sub> system, have similar values. All three reactions are characterized by the formation of 1λ<sup>2</sup>-pyrrole, as well as HCO, HCN, C<sub>2</sub>H<sub>2</sub> and CO.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114883"},"PeriodicalIF":3.0,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142359585","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}
Pub Date : 2024-09-21DOI: 10.1016/j.comptc.2024.114884
A. Ece , M. Mirzaei , Z.S. Ghnim , A.F. Al-Hussainy , A.K. Wabdan , M.J. Saadh , M. Mohany , F. Mascarenhas-Melo
The methimazole (MZOL) adsorption by each of representative C24, B12C12, and Al12C12 fullerenes was investigated based on density functional theory (DFT) calculations in an attempt for developing drug delivery systems. The quantum chemical calculations suggested successful formations of MZOL…C24, MZOL…B12C12, and MZOL…Al12C12 complexes. However, the MZOL drug substance was decomposed in the MZOL…C24 system by shifting one hydrogen atom to the fullerene side whereas the original MZOL structure was remained unchanged in the MZOL…B12C12 and MZOL…Al12C12 complexes; the MZOL…B12C12 was the most stable system even in the water and 1-octanol phases. For the formation of complexes, the sulfur atom of MZOL had the significant role in the interactions and a complementary interaction assisted it. By the electronic molecular orbital features, the studied complexes were distinguishable and the role of fullerene was dominant for managing the whole complex system. These results might be used for a fullerene-based nano-carrier drug delivery system.
{"title":"Assessing the structural and electronic features of C24, B12C12 and Al12C12 fullerenes for the adsorption of methimazole to develop potential drug delivery systems","authors":"A. Ece , M. Mirzaei , Z.S. Ghnim , A.F. Al-Hussainy , A.K. Wabdan , M.J. Saadh , M. Mohany , F. Mascarenhas-Melo","doi":"10.1016/j.comptc.2024.114884","DOIUrl":"10.1016/j.comptc.2024.114884","url":null,"abstract":"<div><div>The methimazole (MZOL) adsorption by each of representative C<sub>24</sub>, B<sub>12</sub>C<sub>12</sub>, and Al<sub>12</sub>C<sub>12</sub> fullerenes was investigated based on density functional theory (DFT) calculations in an attempt for developing drug delivery systems. The quantum chemical calculations suggested successful formations of MZOL…C<sub>24</sub>, MZOL…B<sub>12</sub>C<sub>12</sub>, and MZOL…Al<sub>12</sub>C<sub>12</sub> complexes. However, the MZOL drug substance was decomposed in the MZOL…C<sub>24</sub> system by shifting one hydrogen atom to the fullerene side whereas the original MZOL structure was remained unchanged in the MZOL…B<sub>12</sub>C<sub>12</sub> and MZOL…Al<sub>12</sub>C<sub>12</sub> complexes; the MZOL…B<sub>12</sub>C<sub>12</sub> was the most stable system even in the water and 1-octanol phases. For the formation of complexes, the sulfur atom of MZOL had the significant role in the interactions and a complementary interaction assisted it. By the electronic molecular orbital features, the studied complexes were distinguishable and the role of fullerene was dominant for managing the whole complex system. These results might be used for a fullerene-based nano-carrier drug delivery system.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114884"},"PeriodicalIF":3.0,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142315865","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}
Pub Date : 2024-09-21DOI: 10.1016/j.comptc.2024.114882
Pei Guo , Baojiang Tian , Guochang Xu , Mo Wang , Jian Hu , Yongrui Huang , Hao Cui
Using the first-principles theory, this work purposes Zr-doped PtSe2 (Zr-PtSe2) monolayer as a potential sensing material upon two typical dissolved gases (C2H2 and C2H4), in order to evaluate the operation status of the oil-immersed transformers. Zr-doping on the pristine PtSe2 monolayer is firstly analyzed, yielding the formation energy of −3.12 eV. The Zr-PtSe2 monolayer conducts chemisorption upon C2H2 and C2H4 with the adsorption energy of −1.40 and −1.02 eV, respectively. The electronic property analysis of the gas adsorbed systems reveal the much higher sensing response upon C2H2 molecule, and the recovery property analysis uncovers the reusability for the purposed material. Moreover, the work function is also analyzed to explore the sensing potential of Zr-PtSe2 monolayer based on its change after gas adsorption. The findings pave the way to explore the PtSe2-based material as gas sensors, providing informative guidance for gas sensing material exploration in the electrical engineering.
{"title":"Exploration of Zr-doped PtSe2 monolayer for sensing C2H2 and C2H4 in oil-immersed transformers of HVDC converter station: A first-principles investigation","authors":"Pei Guo , Baojiang Tian , Guochang Xu , Mo Wang , Jian Hu , Yongrui Huang , Hao Cui","doi":"10.1016/j.comptc.2024.114882","DOIUrl":"10.1016/j.comptc.2024.114882","url":null,"abstract":"<div><div>Using the first-principles theory, this work purposes Zr-doped PtSe<sub>2</sub> (Zr-PtSe<sub>2</sub>) monolayer as a potential sensing material upon two typical dissolved gases (C<sub>2</sub>H<sub>2</sub> and C<sub>2</sub>H<sub>4</sub>), in order to evaluate the operation status of the oil-immersed transformers. Zr-doping on the pristine PtSe<sub>2</sub> monolayer is firstly analyzed, yielding the formation energy of −3.12 eV. The Zr-PtSe<sub>2</sub> monolayer conducts chemisorption upon C<sub>2</sub>H<sub>2</sub> and C<sub>2</sub>H<sub>4</sub> with the adsorption energy of −1.40 and −1.02 eV, respectively. The electronic property analysis of the gas adsorbed systems reveal the much higher sensing response upon C<sub>2</sub>H<sub>2</sub> molecule, and the recovery property analysis uncovers the reusability for the purposed material. Moreover, the work function is also analyzed to explore the sensing potential of Zr-PtSe<sub>2</sub> monolayer based on its change after gas adsorption. The findings pave the way to explore the PtSe<sub>2</sub>-based material as gas sensors, providing informative guidance for gas sensing material exploration in the electrical engineering.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114882"},"PeriodicalIF":3.0,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142315869","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}
Pub Date : 2024-09-21DOI: 10.1016/j.comptc.2024.114879
Dong-Ping Chen , Wen Ma , Ming Li , Zhao-Zhen Zhou , Yang Zhang , Xi-Cun Wang , Zheng-Jun Quan , Wen-Liang Wang
The hydrogen bonding interactions between methanesulfonic acid (MSA) and NHx compounds, such as ammonia (A), alkylamines (aNHx), and cyclic amino compounds (cNHx), were investigated using density functional theory, atoms in molecules, localized molecular orbitals-based energy decomposition analysis, and atmospheric clusters dynamic code methods. The results revealed that these dimers exhibit hydrogen bonds by SOH⋯N interactions. MSA–cNHx dimers showed higher binding energies compared to MSA–aNHx/A dimers. Topological analysis using AIM confirmed the presence of hydrogen bonding in these dimers by ρ(r) and ∇2ρ(r). The results of IRI indicate that there are different strength types of hydrogen bonding interactions in these dimers. LMO–EDA highlighted electrostatic interactions as the main attractive force, particularly in MSA–cNHx dimers. ACDC results showed a low evaporation rate for MSA–cNHx dimers compared to others. These findings suggest that MSA plays a crucial role in NPF events, and MSA–cNHx clusters could potentially act as nucleation nuclei in the atmosphere.
{"title":"Atmospheric implications of hydrogen bonding between methanesulfonic acid and 12 kinds of N-containing compounds","authors":"Dong-Ping Chen , Wen Ma , Ming Li , Zhao-Zhen Zhou , Yang Zhang , Xi-Cun Wang , Zheng-Jun Quan , Wen-Liang Wang","doi":"10.1016/j.comptc.2024.114879","DOIUrl":"10.1016/j.comptc.2024.114879","url":null,"abstract":"<div><div>The hydrogen bonding interactions between methanesulfonic acid (MSA) and NH<sub>x</sub> compounds, such as ammonia (A), alkylamines (aNH<sub>x</sub>), and cyclic amino compounds (cNH<sub>x</sub>), were investigated using density functional theory, atoms in molecules, localized molecular orbitals-based energy decomposition analysis, and atmospheric clusters dynamic code methods. The results revealed that these dimers exhibit hydrogen bonds by SO<img>H⋯N interactions. MSA–cNH<sub>x</sub> dimers showed higher binding energies compared to MSA–aNH<sub>x</sub>/A dimers. Topological analysis using AIM confirmed the presence of hydrogen bonding in these dimers by <em>ρ</em>(r) and ∇<sup>2</sup><em>ρ</em>(r). The results of IRI indicate that there are different strength types of hydrogen bonding interactions in these dimers. LMO–EDA highlighted electrostatic interactions as the main attractive force, particularly in MSA–cNH<sub>x</sub> dimers. ACDC results showed a low evaporation rate for MSA–cNH<sub>x</sub> dimers compared to others. These findings suggest that MSA plays a crucial role in NPF events, and MSA–cNH<sub>x</sub> clusters could potentially act as nucleation nuclei in the atmosphere.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114879"},"PeriodicalIF":3.0,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142359587","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}
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