Precision Chemistry最新文献_第4页

Precision Chemistry Pub Date : 2025-05-26

Juanjuan Jia*,

引用次数: 0

Precision Chemistry Pub Date : 2025-05-26

Enyu Zhang, Liping Bai, Zhiping Chen, Aobo Zhang, Yingbo Tang, Jushang Ran, Shuai Wang, Jinying Wang*, Chuancheng Jia* and Xuefeng Guo*,

引用次数: 0

Precision Chemistry Pub Date : 2025-05-26

引用次数: 0

Precise Internal Postsynthetic Oxygen-Doping of Metallonanographenes 金属表面石墨烯合成后的精确内部氧掺杂

IF 6.2

Precision Chemistry Pub Date : 2025-05-21 DOI: 10.1021/prechem.5c00035

Haodan He, Jiyeon Lee, Zhaohui Zong, Kyeong Mo Lim, Jaehyeok Ryu, Juwon Oh*, Jiwon Kim*, Jonathan L. Sessler* and Xian-Sheng Ke*,

{"title":"Precise Internal Postsynthetic Oxygen-Doping of Metallonanographenes","authors":"Haodan He, Jiyeon Lee, Zhaohui Zong, Kyeong Mo Lim, Jaehyeok Ryu, Juwon Oh*, Jiwon Kim*, Jonathan L. Sessler* and Xian-Sheng Ke*, ","doi":"10.1021/prechem.5c00035","DOIUrl":"https://doi.org/10.1021/prechem.5c00035","url":null,"abstract":"Heteroatom doping has the potential to alter the electronic structure and optical properties of nanographenes, thereby expanding the scope of their utility in various applications. In this work we demonstrate a strategy to introduce an oxygen atom directly and precisely into backbone of the already formed metal-nanographene complexes. Treating metal-nanographene complexes HBCP-M (M = Cu, Ag, Au) with Davis’ oxaziridine produces oxygen-doped complexes HBCP-OM (M = Cu, Ag, Au) with adj-CONN coordination in one step. Compared with original metal complexes, the electronic structure, photophysical properties and molecular conformations of HBCP-OM show sharp changes, as indicated by steady and fs-transient absorption (TA) spectroscopies, DFT calculations and crystal structure analysis. Moreover, the reduction of coordination cavity of HBCP-OM due to oxygen insertion affects the metal–ligand interaction. This leads that HBCP-OCu, possessing a relatively small Cu(III) cation, exhibits an extended near-infrared (NIR) absorption beyond 1300 nm that is not observed in HBCP-OAg and HBCP-OAu.","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"3 8","pages":"456–462"},"PeriodicalIF":6.2,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/prechem.5c00035","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144892658","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Quantum Computer Simulation of Molecules in Optical Cavity. 光学腔中分子的量子计算机模拟。

Precision Chemistry Pub Date : 2025-05-12 eCollection Date: 2025-06-23 DOI: 10.1021/prechem.4c00108

Zirui Sheng, Yufei Ge, Jianpeng Chen, Weitang Li, Zhigang Shuai

{"title":"Quantum Computer Simulation of Molecules in Optical Cavity.","authors":"Zirui Sheng, Yufei Ge, Jianpeng Chen, Weitang Li, Zhigang Shuai","doi":"10.1021/prechem.4c00108","DOIUrl":"10.1021/prechem.4c00108","url":null,"abstract":"Various phenomena have been observed in molecule-cavity coupled systems, which are believed to hold potential for applications in transistors, lasers, and computational units, among others. However, theoretical methods for simulating molecules in optical cavities still require further development due to the complex couplings between electrons, phonons, and photons within the cavity. In this study, motivated by recent advances in quantum algorithms and quantum computing hardware, we propose a quantum computing algorithm tailored for molecules in optical cavities. Our method, based on a variational quantum algorithm and variational boson encoders, has its effectiveness validated on both quantum simulators and hardware. For aggregates within the cavity, described by the Holstein-Tavis-Cummings model, our approach demonstrates clear advantages over other quantum and classical methods, as proved by numerical benchmarks. Additionally, we apply this method to study the H2 molecule in a cavity using a superconducting quantum computer and the Pauli-Fierz model. To enhance accuracy, we incorporate error mitigation techniques, such as readout and reference-state error mitigation, resulting in an 86% reduction in the average error.","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"3 6","pages":"326-336"},"PeriodicalIF":0.0,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12188403/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144508683","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Quantum Computer Simulation of Molecules in Optical Cavity 光学腔中分子的量子计算机模拟

Precision Chemistry Pub Date : 2025-05-12 DOI: 10.1021/prechem.4c0010810.1021/prechem.4c00108

Zirui Sheng, Yufei Ge, Jianpeng Chen, Weitang Li* and Zhigang Shuai*,

{"title":"Quantum Computer Simulation of Molecules in Optical Cavity","authors":"Zirui Sheng, Yufei Ge, Jianpeng Chen, Weitang Li* and Zhigang Shuai*, ","doi":"10.1021/prechem.4c0010810.1021/prechem.4c00108","DOIUrl":"https://doi.org/10.1021/prechem.4c00108https://doi.org/10.1021/prechem.4c00108","url":null,"abstract":"Various phenomena have been observed in molecule–cavity coupled systems, which are believed to hold potential for applications in transistors, lasers, and computational units, among others. However, theoretical methods for simulating molecules in optical cavities still require further development due to the complex couplings between electrons, phonons, and photons within the cavity. In this study, motivated by recent advances in quantum algorithms and quantum computing hardware, we propose a quantum computing algorithm tailored for molecules in optical cavities. Our method, based on a variational quantum algorithm and variational boson encoders, has its effectiveness validated on both quantum simulators and hardware. For aggregates within the cavity, described by the Holstein–Tavis–Cummings model, our approach demonstrates clear advantages over other quantum and classical methods, as proved by numerical benchmarks. Additionally, we apply this method to study the H2 molecule in a cavity using a superconducting quantum computer and the Pauli–Fierz model. To enhance accuracy, we incorporate error mitigation techniques, such as readout and reference-state error mitigation, resulting in an 86% reduction in the average error.","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"3 6","pages":"326–336 326–336"},"PeriodicalIF":0.0,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/prechem.4c00108","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144338110","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Zirconium-Based Metal–Organic Frameworks for Photocatalytic CO2 Reduction 光催化CO2还原的锆基金属有机骨架

IF 6.2

Precision Chemistry Pub Date : 2025-05-05 DOI: 10.1021/prechem.5c00009

Mei Li, Hao Zhang, Cha Li, Feifan Lang, Shi-Wei Yao, Jiandong Pang* and Xian-He Bu*,

{"title":"Zirconium-Based Metal–Organic Frameworks for Photocatalytic CO2 Reduction","authors":"Mei Li, Hao Zhang, Cha Li, Feifan Lang, Shi-Wei Yao, Jiandong Pang* and Xian-He Bu*, ","doi":"10.1021/prechem.5c00009","DOIUrl":"https://doi.org/10.1021/prechem.5c00009","url":null,"abstract":"Photocatalytic carbon dioxide (CO2) reduction shows great potential as an important approach to tackling global energy and environmental challenges. In recent years, zirconium-based metal–organic frameworks (Zr-MOFs), as an emerging class of crystalline porous solid materials, have attracted much attention in the field of photocatalytic CO2 reduction due to their unique tailorable structures, high surface areas, and exceptional stability. In this Review, we first provide an in-depth discussion on the semiconductor-like behavior of Zr-MOFs and their fundamental mechanisms in photocatalytic CO2 reduction. Subsequently, we systematically summarize current frontier strategies for enhancing the photocatalytic activity of Zr-MOFs, which include but are not limited to improving light absorption and utilization efficiency, promoting effective separation and transportation of photogenerated charges, and optimizing the surface redox reaction process. Furthermore, we elaborate on some advanced characterization techniques that can precisely track reaction intermediates and profoundly reveal the photocatalytic reaction kinetics within the Zr-MOF system. Finally, we propose possible future challenges and potential research directions for the development of Zr-MOFs in photocatalytic CO2 reduction, aiming to provide valuable insights for researchers in related fields.","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"3 8","pages":"424–450"},"PeriodicalIF":6.2,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/prechem.5c00009","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144892659","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Atomically Precise Platinum Nanoclusters: History and Recent Advances in Synthesis, Structure, and Properties 原子精确铂纳米团簇：合成、结构和性质的历史和最新进展

IF 6.2

Precision Chemistry Pub Date : 2025-05-02 DOI: 10.1021/prechem.5c00003

Isha Mishra, Alejandro Durand and Chenjie Zeng*,

{"title":"Atomically Precise Platinum Nanoclusters: History and Recent Advances in Synthesis, Structure, and Properties","authors":"Isha Mishra, Alejandro Durand and Chenjie Zeng*, ","doi":"10.1021/prechem.5c00003","DOIUrl":"https://doi.org/10.1021/prechem.5c00003","url":null,"abstract":"Platinum is a cornerstone catalyst for various chemical and electrochemical transformations. Atomically precise platinum nanoclusters, located at the transition stage between smaller platinum-ligand coordination molecules (<∼1 nm) and larger platinum colloidal nanoparticles (>∼3 nm), can combine the advantages of both homogeneous and heterogeneous catalysts, serving as model systems for understanding catalytic processes. However, compared to significant advances in coinage metal nanoclusters, atomically precise platinum nanoclusters remain largely unexplored. Here, we introduce the rich history and highlight the recent renaissance of atomically precise Pt clusters, focusing on their synthesis, structures, and properties. We discuss (i) how the sizes can be precisely controlled through the redox chemistry of one-dimensional platinum carbonyl clusters, (ii) how the core structures can be diversified in three-dimensional Ptn(CO)m clusters, (iii) how the surface properties can be tailored by using various types of ligands, and (iv) recent progress in evaluating these clusters in electrochemical and thermal catalytic reactions. By bridging the gaps among conventional coordination, cluster, colloidal, and catalytic chemistry, we expect to provide some fundamental insights that are crucial for designing more efficient platinum cluster catalysts with atomic precision.","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"3 8","pages":"401–423"},"PeriodicalIF":6.2,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/prechem.5c00003","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144892657","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Atomically Precise Fcc-Amorphous Homometal Heterojunction with ∼1 nm Size. 原子精确的fcc -非晶同金属异质结，尺寸为~ 1nm。

IF 6.2

Precision Chemistry Pub Date : 2025-04-29 eCollection Date: 2025-09-22 DOI: 10.1021/prechem.5c00006

Shengli Zhuang, Dong Chen, Pu Wang, Lingwen Liao, Qing You, Jin Li, Haiteng Deng, Jun Yang, Yong Pei, Zhikun Wu

{"title":"Atomically Precise Fcc-Amorphous Homometal Heterojunction with ∼1 nm Size.","authors":"Shengli Zhuang, Dong Chen, Pu Wang, Lingwen Liao, Qing You, Jin Li, Haiteng Deng, Jun Yang, Yong Pei, Zhikun Wu","doi":"10.1021/prechem.5c00006","DOIUrl":"10.1021/prechem.5c00006","url":null,"abstract":"The emerging of ultrasmall gold nanoparticles (nanoclusters) with atomic precision provides opportunities for precisely studying crystalline-amorphous heterostructures, despite the construction of such structures being challenging. In this work, we developed an acid-induction method and synthesized a Au52(TBBT)30 (TBBTH = 4-tert-butylbenzenelthiol) nanocluster with the kernel composed of two parts: the amorphous Au22 part and the fcc Au21 part, which represents the first construction of fcc-amorphous homometal heterojunction with ∼1 nm size. Density function theory (DFT) revealed that the HOMO-LUMO majorly distributed in the amorphous part and the HOMO-LUMO gap was dominated by the amorphous part, indicating the redox activity of the amorphous Au22 part in contrast to the fcc Au21 part, which was experimentally confirmed by differential pulse voltammetry, antioxidation test and anti-Galvanic reaction. But for electro-catalyzing reduction of CO2 to CO, the crystalline surface sites were revealed to be more catalytically active than the amorphous surface sites in catalyzing the reduction of CO2 to CO, and the most active sites were assigned to the cosurface sites of amorphous Au22 and fcc Au21, which is also responsible for the high performance of Au52(TBBT)30 relative to the pure fcc-structured Au52(TBBT)32 (the highest CO FE: 96.7% at -0.67 V vs 73.3% at -0.57 V; CO partial current density at the corresponding potential: -7.3 vs -2.7 mA cm-2).","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"3 9","pages":"516-524"},"PeriodicalIF":6.2,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12458030/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145151050","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Precision Chemistry Pub Date : 2025-04-28

引用次数: 0