Jiangfang Wang, Yang Xu, Anqi Wei, Julian Skagfjörd Reinhold, Lixin Wei, Lei Shi, Yushuo Zhang, Song Liu, Chong Wang, Bo Zhang
{"title":"The Volcanic Relationship of Model Molecular Catalysts in CO2 Reduction Reaction","authors":"Jiangfang Wang, Yang Xu, Anqi Wei, Julian Skagfjörd Reinhold, Lixin Wei, Lei Shi, Yushuo Zhang, Song Liu, Chong Wang, Bo Zhang","doi":"10.1039/d4cp03912b","DOIUrl":null,"url":null,"abstract":"We have constructed a series of model metal phthalocyanine (MPc) for the carbon dioxide reduction reaction (CO2RR), constructed a volcano relationship through density functional theory (DFT) and experiments, and obtained cobalt phthalocyanine (COPC) at the apex. The volcano diagram is conducive to the screening of catalysts and has a guiding role in the design of catalysts.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"20 1","pages":""},"PeriodicalIF":2.9000,"publicationDate":"2024-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d4cp03912b","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
We have constructed a series of model metal phthalocyanine (MPc) for the carbon dioxide reduction reaction (CO2RR), constructed a volcano relationship through density functional theory (DFT) and experiments, and obtained cobalt phthalocyanine (COPC) at the apex. The volcano diagram is conducive to the screening of catalysts and has a guiding role in the design of catalysts.
期刊介绍：
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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