Computational and Theoretical Chemistry最新文献_第4页

Enhanced performance of a promising Au/TMDC heterostructure composed of MoTe2 nanosheets decorated with Au5 clusters: A DFT study 由装饰有 Au5 簇块的 MoTe2 纳米片组成的前景看好的 Au/TMDC 异质结构性能增强：DFT 研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-11-04 DOI: 10.1016/j.comptc.2024.114933

Esmail Vessally , Rovnag Rzayev , Bayan Azizi , Pawan Sharma , Abhishek Kumar

{"title":"Enhanced performance of a promising Au/TMDC heterostructure composed of MoTe2 nanosheets decorated with Au5 clusters: A DFT study","authors":"Esmail Vessally , Rovnag Rzayev , Bayan Azizi , Pawan Sharma , Abhishek Kumar","doi":"10.1016/j.comptc.2024.114933","DOIUrl":"10.1016/j.comptc.2024.114933","url":null,"abstract":"<div><div>This research uses density functional theory approach combined with the spin–orbit coupling to study how the SO<sub>x</sub> molecules stick to Au<sub>5</sub> cluster functionalized MoTe<sub>2</sub> nanosheets. In fact, the promising Au/MoTe<sub>2</sub> heterostructure system is constructed to model the attachment of gases on its surface. The high efficiency of adsorption process is evident from the strong sticking of the SO<sub>x</sub> to the Au atoms. Both Au<sub>1</sub> and Au<sub>5</sub> cluster modified MoTe<sub>2</sub> nanosheets revealed semiconducting feature, and in Au<sub>5</sub> cluster modified system, the band gap narrowed, while the conductivity is enhanced. Thus, results showed that adding Au cluster to the MoTe<sub>2</sub> made it best for adsorbing gases, while MoTe<sub>2</sub> without any additives absorbed the gases weakly. The conductivity and recovery time are also analyzed to further describe the results. Based on our theoretical consequences, the Au<sub>5</sub> cluster functionalized MoTe<sub>2</sub> (Au<sub>/</sub>MoTe<sub>2</sub> heterostructure system) seem good for constructing innovative sensors to detect SO<sub>x</sub> molecules.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1242 ","pages":"Article 114933"},"PeriodicalIF":3.0,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657637","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

A Comparative analysis of the physical properties of predicted MAX phases V2SnN and V2SnB with the synthesized V2SnC: Insights from DFT calculations 预测的 MAX 相 V2SnN 和 V2SnB 与合成的 V2SnC 的物理性质对比分析：DFT 计算的启示

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-11-03 DOI: 10.1016/j.comptc.2024.114971

O. Baraka , M. Fodil , A. Mokadem , Mohammed Benali Kanoun , Souraya Goumri-Said

{"title":"A Comparative analysis of the physical properties of predicted MAX phases V2SnN and V2SnB with the synthesized V2SnC: Insights from DFT calculations","authors":"O. Baraka , M. Fodil , A. Mokadem , Mohammed Benali Kanoun , Souraya Goumri-Said","doi":"10.1016/j.comptc.2024.114971","DOIUrl":"10.1016/j.comptc.2024.114971","url":null,"abstract":"<div><div>The M<sub>n+1</sub>AX<sub>n</sub> phases, known for their unique combination of metallic and ceramic properties, have attracted significant attention due to their potential applications in extreme environments. In this study, we use density functional theory to investigate the structural, electronic, elastic, mechanical, and thermodynamic properties of V<sub>2</sub>SnX (X = B and N) compounds. Our results confirm that both compounds are elastically, thermodynamically, and dynamically stable, with a ductile nature. The metallic behavior is further supported by electronic band structures and density of states analysis, with V-<em>d</em> states playing a key role in electrical conductivity. Using the quasi-harmonic Debye model, we also examine the effects of temperature and pressure, finding that the bulk modulus and Debye temperature decrease with rising pressure below 50 GPa. Based on these findings, V<sub>2</sub>SnX compounds are ideal candidates for high-performance applications in harsh conditions, where materials need to maintain stability, conductivity, and resistance to thermal and mechanical stress.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1242 ","pages":"Article 114971"},"PeriodicalIF":3.0,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657632","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

Enhanced chemical activity and gas sensing performance of silicene nanosheets by noble metal (Au, Ag) decoration: A DFT study 贵金属（金、银）装饰增强了硅纳米片的化学活性和气体传感性能：DFT 研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-11-02 DOI: 10.1016/j.comptc.2024.114949

Bayan Azizi , Rovnag Rzayev , Esmail Vessally

引用次数: 0

Yttrium-encapsulated fullerene (Y@C80) mono-doping with As, Bi, Sb, and P for the enhanced sensing of methylmalonic acid (MMA) as a biomarker for vitamin B12 deficiency: A DFT study 用 As、Bi、Sb 和 P 单掺杂钇包封富勒烯 (Y@C80)，增强甲基丙二酸 (MMA) 的传感，作为维生素 B12 缺乏症的生物标志物：DFT 研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-11-02 DOI: 10.1016/j.comptc.2024.114972

Bassey O. Ekpong , Miracle N. Ogbogu , Henry O. Edet , Emmanuel Emmanuel

{"title":"Yttrium-encapsulated fullerene (Y@C80) mono-doping with As, Bi, Sb, and P for the enhanced sensing of methylmalonic acid (MMA) as a biomarker for vitamin B12 deficiency: A DFT study","authors":"Bassey O. Ekpong , Miracle N. Ogbogu , Henry O. Edet , Emmanuel Emmanuel","doi":"10.1016/j.comptc.2024.114972","DOIUrl":"10.1016/j.comptc.2024.114972","url":null,"abstract":"<div><div>The development of new approaches or approaches for the detection of methylmalonic acid from biological samples is now necessary for early diagnosis of vitamin B<sub>12</sub> deficiency and appropriate treatment. In this study, Yttrium-encapsulated fullerene (Y@C<sub>80</sub>) doped with arsenic (As), bismuth (Bi), phosphorous (P), and antimony (Sb) was investigated for its ability to sense methylmalonic acid (MMA) as a biomarker using M06-2X/GenECP/def2svp/LanL2DZ method. The nanostructural analysis showed a marginal deviation in the bond lengths between atoms of the structure upon optimization of the structures interacting with the MMA biomarker, which demonstrated the stability of the system for sensing. The HOMO-LUMO reactivity descriptor revealed that the compound was reactive toward the sensing of the MMA biomarker, as the various systems MMA_As_Y@C<sub>80</sub>, MMA_Bi_Y@C<sub>80</sub>, MMA_P_Y@C<sub>80</sub>, and MMA_Sb_Y@C<sub>80</sub> demonstrated relatively short energy gaps of 2.039 eV, 2.025 eV, 2.135 eV, and 2.023 eV, respectively. The nanomaterial strongly adsorbed the biomarker, as indicated by the negative adsorption energies of −0.47075 eV, −0.70478 eV, 0.9034 eV, and −0.5388 eV corresponding to MMA_As_Y@C<sub>80</sub>, MMA_Bi_Y@C<sub>80</sub>, MMA_P_Y@C<sub>80</sub>, and MMA_Sb_Y@C<sub>80</sub>, respectively; however, MMA-P-Y@C<sub>80</sub> showed a weaker ability to sense the biomarker. Additionally, the recovery time after the detection of the biomarker was relatively short, comparable to the increase in the adsorption strength, with MMA-Bi-Y@C<sub>80</sub> having the shortest recovery time (3.829 × 10<sup>−37</sup>). This is significant for the development of a highly sensitive and efficient technique for methylmalonic acid (MMA) biomarker sensing.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1242 ","pages":"Article 114972"},"PeriodicalIF":3.0,"publicationDate":"2024-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657673","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

Continuous approximation for linear combination coefficients: Exploring a neglected concept 线性组合系数的连续近似：探索一个被忽视的概念

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-11-01 DOI: 10.1016/j.comptc.2024.114948

Pedro Oliveira Mariz de Carvalho, Rogério Custodio

引用次数: 0

How to get rid of imaginary frequencies within ONIOM geometry optimizations: A DFT study on the effect of basis set and link atom distances in Cu-ZSM-5 如何在 ONIOM 几何优化中消除虚频：关于 Cu-ZSM-5 中基集和链接原子距离影响的 DFT 研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-11-01 DOI: 10.1016/j.comptc.2024.114956

Michele De Rosa, Simone Morpurgo

引用次数: 0

A comprehensive molecular description of sertraline hydrochloride: From solid state to electronic structure 盐酸舍曲林的全面分子描述：从固态到电子结构

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-11-01 DOI: 10.1016/j.comptc.2024.114957

A.C.B. Morais , A.S.N. Aguiar , P. Perjesi , H.B. Napolitano , L.L. Borges

引用次数: 0

Theoretical and modeling studies on the kinetics of diethylamine dehydrogenation and subsequent isomerization and decomposition reactions 二乙胺脱氢及其异构化和分解反应动力学的理论和模型研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-10-30 DOI: 10.1016/j.comptc.2024.114950

Jing Yi , Tong Yan , Anqi Li , Changluo Zheng , Lidong Zhang , Longwei Cheng , Lili Lei , Pan Wang

{"title":"Theoretical and modeling studies on the kinetics of diethylamine dehydrogenation and subsequent isomerization and decomposition reactions","authors":"Jing Yi , Tong Yan , Anqi Li , Changluo Zheng , Lidong Zhang , Longwei Cheng , Lili Lei , Pan Wang","doi":"10.1016/j.comptc.2024.114950","DOIUrl":"10.1016/j.comptc.2024.114950","url":null,"abstract":"<div><div>Small-molecule nitrogen-containing contaminants can be produced by the pyrolysis of diethylamine (DEA) alone or in conjunction with other molecules. To investigate the theoretical chemistry of the combustion of DEA, the CBS method determines the potential energy surface and the rate constants are calculated based on a combination of RRKM and TST theories. The H-abstraction reactions by H radicals are more kinetically advantageous. Site α has the most difficult H-abstraction procedure, but site γ has the competitive capacity to form subsequent products. The H-abstraction by NO<sub>2</sub> radical produces <em>trans</em>-HONO, <em>cis</em>-HONO, and HNO<sub>2</sub>. For the reaction channels of DEA radicals, decomposition reactions have more kinetic advantages than isomerization. Kinetic parameters were obtained and the model was modified based on the fitted rate constants. The modified model has better predictive ability at low temperatures. This work provides extensive data to improve the modeling of DEA combustion at low and medium temperatures.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1242 ","pages":"Article 114950"},"PeriodicalIF":3.0,"publicationDate":"2024-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657631","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 density functional study of iodine molecule adsorption on stable CuS surfaces 稳定 CuS 表面碘分子吸附的第一原理密度泛函研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-10-30 DOI: 10.1016/j.comptc.2024.114952

Wanjiang You , Hao Zou , Xiaoqiang Wang , Lielin Wang , Ning Pan , Fang Xiang

引用次数: 0

First-principles study of aromatic amino acid encapsulation in single-walled BN and AlN nanotubes 单壁 BN 和 AlN 纳米管中芳香族氨基酸封装的第一性原理研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2024-10-30 DOI: 10.1016/j.comptc.2024.114954

Muzzakkir Amin, Mohammad Musfiqur Rahman, Md Kazi Rokunuzzaman, Md Kamal Hossain, Farid Ahmed

{"title":"First-principles study of aromatic amino acid encapsulation in single-walled BN and AlN nanotubes","authors":"Muzzakkir Amin, Mohammad Musfiqur Rahman, Md Kazi Rokunuzzaman, Md Kamal Hossain, Farid Ahmed","doi":"10.1016/j.comptc.2024.114954","DOIUrl":"10.1016/j.comptc.2024.114954","url":null,"abstract":"<div><div>Aromatic molecules exhibit strong non-covalent interactions with nanotubes, influencing their encapsulation properties. This study uses DFT calculations to explore the encapsulation of aromatic amino acids within zigzag (ZZ), chiral (R/S), and armchair (AC) single-walled aluminum nitride nanotubes (AlNNTs) and boron nitride nanotubes (BNNTs). The results reveal that zigzag AlNNTs exhibit the highest encapsulation affinity compared to other chiralities, while chiral BNNTs show enhanced encapsulation. Encapsulation energy decreases with increasing nanotube radius, indicating reduced affinity. Overall, the studied BNNTs demonstrate stronger encapsulation energy compared to AlNNTs. The bandgap energy of the encapsulated structures varies significantly with nanotube diameter and chirality. The physisorption process plays a major role in encapsulation, affecting the geometric and electronic properties of the nanotubes and enhancing the stability and efficacy of the encapsulated amino acids. These findings highlight the potential of these nanostructures for advanced applications, including targeted drug delivery and molecular sensing.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1242 ","pages":"Article 114954"},"PeriodicalIF":3.0,"publicationDate":"2024-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142657630","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