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Adsorption and co-adsorption of CO and H2 on the MoP(101) surface

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Adsorption and co-adsorption of CO and H2 on the MoP(101) su...

The atomic interface effect of single atom catalysts for electrochemical hydrogen peroxide production

中国化学会第八届全国物理无机化学学术会议

作者： Xinxin Tian Fuhui Li Tao Wang Institute of Molecular science Shanxi University suncat center for interface science and catalysis Department of Chemical Engineering Stanford University

The adsorption and co-adsorption of CO and H at different coverage on the most stable MoP(101) surface were systematically studied with density functional theory *** CO forms most stable adsorption at the top of surface Mo atom, and the saturation coverage(3/2 ML) has 6CO on top sites and 3CO on the bridge *** H adsorption is thermodynamically very favorable and the saturation coverage(2 ML) has 6H at the top sites and 6H at the bridge *** higher adsorption energy of CO(-1.84 eV) than H(-1.43 eV)

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Nano Research 2023年第8期16卷 10724-10741页

作者： Kaiyuan Liu Pengwan Chen Zhiyi Sun Wenxing Chen Qiang Zhou Xin Gao State Key Laboratory of Explosion science and Technology Beijing Institute of TechnologyBeijing 100081China Advanced Technology Research Institute Beijing Institute of TechnologyJinan 250307China Energy&catalysis center School of Materials Science and EngineeringBeijing Institute of TechnologyBeijing 100081China China Academy of Ordnance science Beijing 100089China

Producing hydrogen peroxide(H_(2)O_(2))through an electrochemical oxygen reduction reaction(ORR)is a safe,green strategy and a promising alternative to traditional energy-intensive anthraquinone *** and renewable power could be utilized for onsite and decentralized H_(2)O_(2)production,demonstrating significant application ***,single atom catalysts(SACs)have demonstrated significant advantages in the catalytic production of H_(2)O_(2)in 2e−***,the selectivity of SACs in ORR once puzzled *** article reviews the research on the development and achievements of H_(2)O_(2)production by SACs catalysis in recent ***,the structure-performance relationship is a guide to designing new *** advanced characterization techniques and theoretical calculation methods,researchers have a clearer and more thorough understanding of the impact of the atomic interface of SACs on ORR catalytic *** coordination moiety formed between the active metal center atom and the support seriously determines the selectivity of SACs,mainly manifested in the adsorption of*OOH ***,the atomic interface of metal atoms together with O/N co-coordination exhibit high selectivity and mass activity,and heteroatoms or functional groups on carbon supports present synergistic effects to promote the production of H_(2)O_(2)in 2e−*** and accurate regulation of the atomic interface of SACs directly affects the 2e−ORR performance of the ***,it is important to deeply understand the atomic interface of SACs and contribute to the development of novel catalysts.

关键词： single atom catalysts(SACs) atomic interface effect hydrogen peroxide(H_(2)O_(2))production electrochemical catalysis

Modulating the degree of O vacancy defects to achieve selective control of electrochemical CO_(2) reduction products

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Chinese Chemical Letters 2024年第5期35卷 482-486页

作者： Tianbo Jia Lili Wang Zhouhao Zhu Baikang Zhu Yingtang Zhou Guoxing Zhu Mingshan Zhu Hengcong Tao School of Petrochemical Engineering&Environment Zhejiang Ocean UniversityZhoushan 316022China Department of General Practice First Medical CenterChinese PLA General HospitalBeijing 100853China National&Local Joint Engineering Research center of Harbor Oil&Gas Storage and Transportation Technology Zhoushan 316022China School of Chemistry and Chemical Engineering Jiangsu UniversityZhenjiang 212013China Guangdong Key Laboratory of Environmental Pollution and Health School of EnvironmentJinan UniversityGuangzhou 511443China

Conversion of CO_(2) into high-value products using electrochemical CO_(2) reduction(ECR)technology is an effective way to alleviate global warming and reach carbon *** oxygen vacancies in heterogenous catalysis are generally considered as a powerful method to enhance the performance of ECR by promoting CO_(2) adsorption and ***,the extent of defects in oxygen vacancies-activity relation has rarely been ***,we prepared Cu-Cd bimetallic catalysts with adjustable oxygen defect degree by controlling the amount of cadmium *** transform infrared spectroscopy characterization results reveal that the formation of oxygen vacancies is attributed to the asymmetric stretching of Cu-O by the addition of *** results show that the oxygen defect degree can modulate the selectivity of ECR products.A low degree of oxygen defects(CuO)is generally associated with lower product Faraday efficiency(FE_(C2)/FE_(C1)≈114%),but overabundant oxygen vacancies(CuO_(2.625)-CdO_(0.375))are not entirely favorable to improving ECR activity(FE_(C2)/FE_(C1)≈125%)and single selectivity,while an appropriate degree of oxygen vacancies(CuO_(2.75)-CdO_(0.25))can facilitate the ECR process toward single product selective production(FE_(C2)/FE_(C1)≈296%).The theoretical calculation showed that the O vacancy formed on CuO and the interface between CdO and CuO were conducive to enhancing the formation of ^(*)COOH intermediate and promoting the generation of ethylene *** study provides a new approach and insight into the selective production of single products for future industrial applications of ECR.

关键词： CO_(2) O-vacancies Bimetallic catalysts Copper oxide Cadmium oxide Selective

Peroxidase-like single Fe atoms anchored on Ti_(3)C_(2)T_(x)MXene as surface enhanced Raman scattering substrate for the simultaneous discrimination of multiple antioxidants

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Nano Research 2023年第7期16卷 10053-10060页

作者： Hongyan Xi Hongfei Gu Yurui Han Tingting You Pengfei Wu Qingqing Liu Lirong Zheng Shuhu Liu Qiang Fu Wenxing Chen Yukun Gao Yuting Wang Penggang Yin Key Laboratory of Bio-inspired Smart Interfacial science and Technology of Ministry of Education School of ChemistryBeihang UniversityBeijing 100191China Energy&catalysis center School of Materials Science and EngineeringBeijing Institute of TechnologyBeijing 100081China Department of Chemical Physics School of Chemistry and Materials ScienceUniversity of Science and Technology of ChinaHefei 230026China Institute of High Energy Physics Chinese Academy of ScienceBeijing 100029China School of Future Technology University of Science and Technology of ChinaHefei 230026China

Single-atom nanozymes(SAzymes)are emerging as promising alternatives to mimic natural enzyme,which is due to high atomic utilization efficiency,well-defined geometric,and unique electronic ***,Fe single atoms supported on Ti_(3)C_(2)T_(x)(Fe-SA/Ti_(3)C_(2)T_(x))with intrinsic peroxidase activity is developed,further constructing a sensitive Raman sensor array for sensing of five ***-SA/Ti_(3)C_(2)T_(x)shows excellent peroxidase-like performance in catalyzing the oxidation of 3,3',5,5'-tetramethylbenzidine(TMB)with colorimetric reactions.X-ray adsorption fine structure(XAFS)reveals that the electron transport between the Ti_(3)C_(2)T_(x)and Fe atoms occurs along Fe-O-Ti ligands,meanwhile the density functional theory(DFT)calculations confirm the spontaneous dissociation of H_(2)O_(2)and the formation of OH ***,the peroxidase-like Fe-SA/Ti_(3)C_(2)T_(x)was used as surface enhanced Raman scattering(SERS)substrate of oxidized TMB(TMB+)and achieved satisfied signal amplification *** the blocking effects of free radical reactions,one-off identification of 5 antioxidants,including ascorbic acid(AA),uric acid(UA),glutathione(GSH),melatonin(Mel),and tea polyphenols(TPP),could be realized with this high identifiable catalytic *** principle could realize 100%distinguish accuracy combined with linear discriminant analysis(LDA)and heat map data analysis.A wide detection concentration ranges from 10^(-8)to 10^(-3)M for five antioxidants was also achieved.

关键词： single atom catalyst Ti_(3)C_(2)T_(x)MXene atomic interface site surface enhanced Raman scattering(SERS) antioxidants

Diphosphine-induced chiral propeller arrangement ofgold nanoclusters for singlet oxygen photogeneration

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Nano Research 2018年第11期11卷 5787-5798页

作者： Jiangwei Zhang Yang Zhou KaiZheng Hadi Abroshan Douglas R. Kauffman Junliang Sun Gao Li State Key Laboratory of catalysis Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian 116023 China University of Chinese Academy of sciences Beijing 100049 China suncat center for interface science and catalysis Department of Chemical Engineering Stanford University 443 Via Ortegc~ StanfordCalifornia 94305 USA National Energy Technology Laboratory (NETL) United States Department of Energy Pittsburgh Pennsylvania 15236 USA Beijing National Laboratory for Molecular sciences State Key Laboratory of Rare Earth Materials Chemistry and Applications College ot Chemistry and Molecular Engineering Peking University Beijing 100871 China

In this study, 1,2-bis(diphenylphosphino)ethane (dppe) ligands are used to synthesize gold nanoclusters with an icosahedral Au13 core. The nanoclusters are characterized and formulated as [Au13(dppe)5Cl2]Cl3 using synchrotron radiation X-ray diffraction, UV/Vis absorption spectroscopy, electrospray ionization mass spectrometry, and density functional theory (DFT) calculations. The bidentate feature of dppe ligands and the positions of coordinating surface gold atoms induce a helical arrangement that forms a propeller-like structure, which reduces the symmetry of the gold nanocluster to C1. Therefore, dppe ligands perform as a directing agent to create chiral an ansa metallamacrocycle [Au13(dppe)5Cl2]3+ nanocluster, as confirmed by simulated electronic circular dichroism spectrum. The highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap of the [Au13(dppe)5Cl2]3+ cluster is determined as approx. 1.9 eV, and further confirmed by ultraviolet photoemission spectroscopy analysis and DFT simulation. Furthermore, the photoactivity of [Au13(dppe)5Cl2]3+ is investigated, with the nanocluster shown to possess near-infrared photoluminescence properties, which can be employed for 1O2 photogeneration. The quantum yield of 1O2 photogeneration using the [Au13(dppe)5Cl2]3+ nanocluster is up to 0.71, which is considerably higher than those of anthracene (an organic dye), and Au25 and Au38 nanoclusters.

关键词： gold nanoclusters Au 13 chirality singlet oxygen synchrotron radiation X-ray diffraction (XRD)

Transition-metal doped edge sites in vertically aligned MoS2 catalysts for enhanced hydrogen evolution

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Nano Research 2015年第2期8卷 566-575页

作者： Haotian Wang Charlie Tsai Desheng Kong Karen Chan Frank Abild-Pedersen Jens K. Norskov Yi Cui Department of Applied Physics Stanford University Stanford CA 93205 USA Department of Chemical Engineering Stanford University Stanford CA 94305 USA suncat center for interface science and catalysis SLAC National Accelerator Laboratory 2575 Sand Hill Road Menlo Park CA 94025 USA Department of Materials science and Engineering Stanford University Stanford CA 94305 USA Stanford Institute for Materials and Energy sciences SLAC NationalAccelerator Laboratory 2575 Sand Hill Road Menlo Park CA 94025 USA .

为象氢进化反应那样的电气化学的反应的高度活跃、便宜的催化剂(她的) 为有效精力的发展是关键的变换和存储技术。理论模拟在揭示在材料和他们的催化活动的电子结构之间的关联是有帮助的，并且指导改进催化剂的预言和发展。然而，在精... 详细信息

为象氢进化反应那样的电气化学的反应的高度活跃、便宜的催化剂(她的) 为有效精力的发展是关键的变换和存储技术。理论模拟在揭示在材料和他们的催化活动的电子结构之间的关联是有帮助的，并且指导改进催化剂的预言和发展。然而，在精确地设计需要的原子地点的困难在做在试验性、理论的结果之间的直接比较导致挑战。在瞬间 2 , 而薹是惰性的，瞬间边被表明了为她活跃。用一条计算基于描述符的途径，我们预言由合并转变金属原子(Fe，公司， Ni，或 Cu ) ，薹地点应该也成为她活跃。垂直地站的、终止边的瞬间 2 nanofilms 为验证这些预言提供一个明确的模型系统。转变金属做了瞬间 2 nanofilms 表演交换水流密度由的增加至少双重，与理论计算一致。这个工作为由把倡导者合并到特别原子地点改进电气化学的催化剂，并且为使用明确的系统以便理解提升效果的起源开创进一步的机会。

关键词：过渡金属原子钼催化剂二硫化钼析氢反应金属掺杂垂直排列部位交换电流密度

Insights into scaling relations in zeolite catalysis: Effect of acid strength and framework on olefins methylation

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Insights into scaling relations in zeolite catalysis: Effect...

Transformation of CO2 and H2 to C2+ chemicals and fuels

中国化学会第十二届全国量子化学会议

作者：王传明 Rasmus Y.Brogaard Felix Studt Jens K.Norskov 王仰东谢在库 Shanghai Research Institute of Petrochemical Technology SINOPEC suncat center for interface science and catalysis SLAC National Accelerator LaboratoryStanford University

Linear scaling relations of free energies have proved to be one of powerful concepts in metal and oxide *** we attempt to extend it to zeolite catalysis by taking olefins methylation in MTH（methanol-to-hydrocarbons）or MTO（methanol-to-olefins）conversion as an *** periodic DFT calculations were performed using GPAW *** BEEF-vd W functional was used to take van der Waals interaction into *** acid strength of CHA/Al PO-34,AEI/Al PO-18,AFI/Al PO-5 were changed by isomorphic substitution in the *** ammonia adsorption enthalpy（ΔHads（NH3））was identified as a good reactivity descriptor for acid *** scaling relations were observed for transition state energies in both concerted and stepwise routes as a function ofΔHads（NH3）.The slope of the established linear scaling relations is almost unchanged for the methylation of different olefins（ethene,propene,and butene）in the same ***,the slope changes with the framework *** constructing a general formula,we established the scaling relations of transition state energies with acid strength and olefin length in different *** employing microkinetic model of propene methylation in CHA/Al PO-34,we proposed that Mg-Al PO-34 is the most active catalyst for olefin methylation,consistent with the experimental *** work opens an exciting new avenue for understanding and rationally designing zeolite catalysts guided by descriptors-based first principles calculations.

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National science Review 2023年第9期10卷 17-19页

作者： Qingli Qian Buxing Han Beijing National Laboratory for Molecular sciences CAS Key Laboratory of Colloid Interface and Chemical Thermodynamics CAS Research/Education Center for Excellence in Molecular Sciences Center for Carbon Neutral Chemistry Institute of ChemistryChinese Academy of Sciences 2. Physical Science Laboratory Huairou National Comprehensive Science Center School of Chemistry and Chemical Engineering University of Chinese Academy of Sciences Shanghai Key Laboratory of Green Chemistry and Chemical Processes School of Chemistry and Molecular Engineering East China Normal University

CO2is a greenhouse gas,and is also a cheap,easily available and renewable carbon *** of CO2into chemicals has been extensively investigated in the forms of thermo catalysis,electrocatalysis and photo ***2is the highes... 详细信息

关键词： CARBOXYLIC-ACIDS HYDROGENATION

Understanding the intrinsic synergistic mechanism between Pt-O-Ti interface sites and TiO_(2) surface sites of Pt/TiO_(2) catalysts in Fenton-like reaction

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science China Chemistry 2022年第12期65卷 2596-2603页

作者： Yawen Ma Huibin Ge Siwen Yi Man Yang Dan Feng Yujing Ren Jie Gao Yong Qin Interdisciplinary Research center of Biology&catalysis School of Life SciencesNorthwestern Polytechnical UniversityXi’an710072China School of Materials science and Engineering Xi’an University of TechnologyXi’an710048China Analytical&Testing center Northwestern Polytechnical UniversityXi’an710072China State Key Laboratory of Coal Conversion Institute of Coal ChemistryChinese Academy of SciencesTaiyuan030001China

Identifying the active site of oxide-supported metal catalysts and revealing the intrinsic synergistic mechanism between metal and oxide support remain a large ***,we report the identification and separation of the Pt-O-Ti interface and TiO_(2) surface in Pt-TiO_(2)-based catalysts by depositing different thickness of TiO_(2) shell with∼0.4-nm micropores onto the surface of Pt/TiO_(2) catalyst through atomic layer deposition(ALD).In the oxidation of 3,3′,5,5′-tetramethylbenzidine(TMB)by hydrogen peroxide(H_(2)O_(2))process,the TiO_(2) microporous shells can prevent the contact between TMB and embedded Pt clusters,but not delay the diffusion of H_(2)O_(2).The heterolysis of H_(2)O_(2) to ·OH occurs on the Pt-O-Ti interface,and the generated•OH migrates to the TiO_(2) surface to supplement the surface lattice oxygen,which sequentially oxidizes TMB to *** the synergistic effect between Pt-O-Ti interface active sties and TiO_(2) surface active sites can significantly improve the catalytic *** study provides a guide for the understanding of the intrinsic synergistic mechanism between the metal and oxide support in the metal-oxide catalysts.

关键词： Intrinsic synergistic mechanism Pt-O-Ti interface site TiO_(2)surface site Fenton-like reaction metal-oxide catalyst