Article
Chemistry, Physical
Yan-Yang Qin, Ya-Qiong Su
Summary: The study investigated the influence of highly dispersed Pt on CeO2(110) on CO oxidation activity, finding that a structure with two Pt atoms replacing a surface Ce atom exhibited higher activity due to coordinative unsaturation of one Pt atom and the presence of a neighboring two-fold O atom. This highly stable and active structure suggests a potential for effective catalysis on ceria surfaces.
Article
Chemistry, Physical
Jiaojiao Song, Yixuan Yang, Shoujie Liu, Lei Li, Nan Yu, Yuteng Fan, Zhiming Chen, Long Kuai, Baoyou Geng
Summary: This study investigates the impact of dispersion and support on the activity of Pt in CO oxidation reaction, revealing that reducible TiO2 significantly influences Pt activity with lower apparent activation barriers, and that single-atom dispersion of Pt maximizes active sites.
Article
Chemistry, Physical
Zhenwei Zhang, Liang Zhang, Xiaoyang Wang, Yuan Feng, Xiangwen Liu, Wenming Sun
Summary: This study systematically investigates the potential of gamma-graphyne as a substrate for metal catalysts in different concentration modes for CO oxidation. The results show that single-atom Co, Ir, Rh, and Ru, as well as dual-atom Rh-2/GY, exhibit high activity in oxidizing CO molecules.
Review
Chemistry, Multidisciplinary
Yang Chen, Jian Lin, Qin Pan, Xu Liu, Tianyi Ma, Xiaodong Wang
Summary: Dual-atom catalysts (DACs) have become a new frontier in heterogeneous catalysis due to their unique intrinsic properties. The synergy between dual atoms provides flexible active sites, promising to enhance performance and even catalyze more complex reactions. However, precisely regulating active site structure and uncovering dual-atom metal interaction remain grand challenges.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Review
Chemistry, Physical
Hongling Yang, Ganggang Li, Guoxia Jiang, Zhongshen Zhang, Zhengping Hao
Summary: Selective catalytic oxidation is crucial in fine chemical and petrochemical industries, but it is challenging to achieve selective production of target products in the presence of multiple reaction paths. Single atom catalysts, different from nanoclusters and nanoparticles, offer opportunities for highly selective catalytic oxidation. This review summarizes recent advances in using novel catalytic materials for challenging selective oxidation reactions, including methane oxidation, alcohol oxidation, alkene epoxidation, and carbon monoxide oxidation. The key factors affecting catalytic performance, such as the electronic and geometric structures of single atoms, nanoclusters, and nanoparticles, are discussed. Understanding the active species, structures, activity-structure relationship, and mechanisms of these catalytic systems are highlighted, along with current challenges and future developments, aiming to guide the design of efficient and highly selective catalysts for heterogeneous oxidation reactions and to better understand their catalytic behaviors in a unified way.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2023)
Article
Environmental Sciences
Chong Wang, Chen Guo
Summary: Developing efficient catalysts for NO oxidation and reduction at room temperature is a significant challenge. Recent studies have shown that N-coordinated single atom catalysts of transition metals exhibit high catalytic activity and stability. In this study, a series of 3d transition metal atoms supported on N coordination-tuned graphene were investigated for NO oxidation and reduction. The results demonstrate that the N coordination pattern greatly influences the catalytic reactivity, with the catalysts featuring three-coordinated pyridinic nitrogen exhibiting the highest activity.
Article
Multidisciplinary Sciences
Yanyan Zhao, Sheng Dai, Ke R. Yang, Sufeng Cao, Kelly L. Materna, Hannah M. C. Lant, Li Cheng Kao, Xuefei Feng, Jinghua Guo, Gary W. Brudvig, Maria Flytzani-Stephanopoulos, Victor S. Batista, Xiaoqing Pan, Dunwei Wang
Summary: Atomically dispersed catalysts have shown high activity for selective oxidation of carbon monoxide with excess hydrogen, but their stability is not ideal. This study demonstrates that introducing a structural component to minimize the diffusion of the active metal center significantly improves stability without compromising activity. By using a dinuclear iridium heterogeneous catalyst as a study platform, two types of oxygen species, interfacial and bridge, are identified to work together for both activity and stability. This work provides important insights into the synergistic effect between the active metal center and the supporting substrate, with potential broad applications for atomically dispersed catalysts.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Energy & Fuels
Yanan Tang, Jinlei Shi, Weiguang Chen, Yi Li, Hao Tian, Yingqi Cui, Zhiwen Wang, Zhen Feng, Xianqi Dai
Summary: This study investigates the adsorption properties and catalytic mechanisms of single-atom transition metal catalysts anchored on H4,4,4- graphyne substrates. The results reveal the differences in reaction rates and mechanisms for NO and CO oxidations on different substrates.
Article
Materials Science, Multidisciplinary
Yuzhen Fang, Hailun Ren, Yue Wang, Pengpeng Hao, Lin Teng, Xiangjin Kong, Dongting Wang
Summary: Forced by energy and environmental pressure, reducing nitrogen to synthesize ammonia under mild conditions has become a popular research focus. In this study, Fe single atoms anchored on B/N-doped graphyne catalysts were systematically investigated using first principle computations. The results showed that Fe/B-GY catalyst exhibited higher catalytic ability for ammonia synthesis under mild conditions.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Chemistry, Applied
Qinggang Liu, Junguo Ma, Chen Chen
Summary: Nano-catalysis plays a vital role in chemical transformations and has significant applications in electrocatalysis, photocatalysis, and thermocatalysis. This article summarizes the factors influencing nano-catalysis and presents synthetic strategies for preparing efficient nano-catalysts. Future research directions in nano-catalysis are also discussed.
CHINESE JOURNAL OF CATALYSIS
(2022)
Article
Chemistry, Physical
Donglin Naimatullah, Donglin Li, Godefroid Gahungu, Wenliang Li, Jingping Zhang
Summary: The principal pollutant, nitric oxide (NO), together with a small amount of nitrogen dioxide (NO2), is constantly emitted. A significant technology for their removal is their reaction with ammonia, but the bottleneck for catalytic activity is the high temperature required (200-400 degrees C). Through theoretical approaches, the catalytic processes and bonding analyses of NO oxidation over transition metal (SAC) scattered on the boron nitride (BN) surface have been comprehensively examined. The results reveal that Cr-BN shows more promise for NO oxidation compared to other transition metal-SACs.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Jing Yang, Yu Fan, Peng-Fei Liu
Summary: The study investigates the application of single-atom Fe-1 catalyst on four graphene-based substrates in water splitting reaction, showing high catalytic activity and efficiency. The hybridization and overlap of Fe single atom 3d orbitals and O atom 2p orbitals on Fe/GS surface are responsible for the strong chemisorption of H2O molecules. Strong metal-support interactions play a crucial role in the water splitting reaction process.
APPLIED SURFACE SCIENCE
(2021)
Review
Chemistry, Multidisciplinary
Andree Iemhoff, Maurice Vennewald, Regina Palkovits
Summary: Heterogeneous single-site and single-atom catalysts are promising for combining the advantages of molecular catalysts and solid catalysts. Covalent triazine frameworks (CTFs) have been studied as support materials for coordinating and stabilizing metal species, serving as model systems for understanding the interactions between different metal species and the supports.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Haifeng Xiong, Abhaya K. Datye, Yong Wang
Summary: This article discusses recent advances in the development of thermally durable single-atom heterogeneous catalysts, describes several important preparation approaches for thermally stable SACs, and discusses the fundamental understanding of the coordination structures of thermally stable single atom prepared by these methods. The catalytic performances of these thermally stable SACs, including their activity and stability, are reviewed. Finally, a perspective of this important and rapidly evolving research field is provided.
ADVANCED MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Weijie Yang, Xiaoshuo Liu, Xuelu Chen, Yue Cao, Shaoping Cui, Long Jiao, Chongchong Wu, Chuanmin Chen, Dong Fu, Ian D. Gates, Zhengyang Gao, Hai-Long Jiang
Summary: A new single-atom catalyst Fe-1-N-4-C with excellent catalytic activity and sulfur resistance has been developed for the oxidation of NO and Hg-0, showing promising potential for cleaner coal-fired power plant operations.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Shamraiz Hussain Talib, Zhansheng Lu, Beenish Bashir, Sajjad Hussain, Khalil Ahmad, Salahuddin Khan, Sajjad Haider, Zongxian Yang, Kersti Hermansson, Jun Li
Summary: This study systematically investigates the catalytic activity and stability of single noble metal atom catalysts supported on MXene materials for CO oxidation. The results show that CO oxidation mainly proceeds via the TER mechanism under mild reaction conditions. Ru1- and Ir1@Mo2CS2 exhibit high activity and catalytic stability.
CHINESE CHEMICAL LETTERS
(2023)
Article
Engineering, Environmental
Muhammad Mateen, Weng-Chon Cheong, Chen Zheng, Shamraiz Hussain Talib, Jie Zhang, Xuemei Zhang, Shoujie Liu, Chen Chen, Yadong Li
Summary: By tailoring the carbon nitride nanostructure and fabricating metal single atom catalysts, a highly efficient photocatalyst for hydrogen evolution and organic degradation can be obtained.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Physical
Ying Li, Shamraiz Hussain Talib, Dongqing Liu, Kai Zong, Ali Saad, Zhaoqi Song, Jie Zhao, Wei Liu, Fude Liu, Qianqian Ji, Panagiotis Tsiakaras, Xingke Cai
Summary: In this work, bimetallic transition oxides were successfully synthesized into two-dimensional nanosheets, which expose all the catalytic sites on the surface. Cu, N, and P elements were then doped inside the nanosheets to activate the catalytic sites. The resulting composites show improved catalytic performance for OER and ORR, as well as superior performance as a cathodic catalyst for ZAB.
APPLIED CATALYSIS B-ENVIRONMENT AND ENERGY
(2023)
Article
Physics, Multidisciplinary
Xinyuan Li, Yudong Pang, Mingyang Wang, Xilin Zhang, Zhansheng Lu, Zongxian Yang
Summary: Currently, MXenes have been recognized as a promising choice for Na-ion battery electrode materials due to their excellent energy storage and electrical conductivity. Among these, dual transition metal MXenes have gained attention as anode materials for Na-ion batteries because of their superior properties. In this study, we compared the performance of TiNbC-based dual transition metal MXenes and Nb2C-based single transition metal MXenes as anode materials for Na-ion batteries through density functional theory calculations. The results showed that TiNbC, TiNbCO2, Nb2C, and Nb2CO2 exhibited great potential as anode materials due to their low diffusion barrier and high Na capacity. Furthermore, TiNbC-based MXenes demonstrated better adsorption performance, diffusion rate, and theoretical storage of Na atoms compared to Nb2C-based MXenes, which was attributed to the synergistic effect between Ti and Nb. This discovery provides valuable insight for the development of high-performance MXenes-based anode materials for Na-ion batteries.
Article
Nanoscience & Nanotechnology
Yubo Liang, Cailing Wu, Songjie Meng, Zhansheng Lu, Runyao Zhao, Huiyong Wang, Zhimin Liu, Jianji Wang
Summary: In this study, Ag single-atom catalysts (SACs) supported on CeO2 (Ag-1/CeO2) were prepared using a new in situ adsorption-reduction method. The Ag single atoms were anchored on CeO2 through strong metal-support interaction (SMSI) and were accompanied by three interfacial oxygen vacancies. Ag-1/CeO2 exhibited high performance in the electrocatalytic CO2 reduction reaction (CO2RR), with a high CO faradaic efficiency (FE) of >95% and a turnover frequency (TOF) value of 50,310 h(-1) at FECO = 99.5% in H-cells. Notably, Ag-1/CeO2 achieved an industrial-grade current density of 403 mA cm(-2) with a high FECO of 97.2% in flow cells. Experimental results and density functional theory calculations revealed that the superior performance was mainly attributed to the existence of interfacial oxygen vacancies, which formed Ag-O-Ce3+ atomic interfaces and activated the Ce3+-O structures as the synergistic active center of Ag, thereby promoting CO2 adsorption and activation and reducing the reaction potential barrier of *COOH-to-*CO.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Physics, Applied
Peng Lv, Wenjing Lv, Donghai Wu, Gang Tang, Xunwang Yan, Zhansheng Lu, Dongwei Ma
Summary: This study investigates ultrahigh-density double-atom catalysts (DACs) and confirms their existence experimentally, showing low overpotentials and high oxygen-reduction reaction (ORR) activity.
PHYSICAL REVIEW APPLIED
(2023)
Article
Chemistry, Physical
Sajjad Hussain, Shamraiz Hussain Talib, Shafqat Rasool Shahzad, Shabbir Muhammad, Sharmarke Mohamed, Ahsanulhaq Qurashi, Haiyan Wang, Zhansheng Lu
Summary: This study explores the catalytic mechanisms, micro-kinetic, and thermodynamics of Phosphomolybdic acid supported non-noble metal single-atom catalysts for carbon monoxide oxidation. The results demonstrate the excellent ability of Co1/P1Mo12O40 to adsorb CO and O2 molecules, leading to significant charge transfer and CO2 production. The TER mechanism is identified as the most promising reaction pathway, with a lower energy barrier compared to other materials. These findings provide valuable insights for the development of cost-effective and efficient non-noble metal SACs for CO oxidation.
MOLECULAR CATALYSIS
(2023)
Article
Chemistry, Physical
Ayaz Mahsud, Muhammad Arif, Wasim Ullah Khan, Tianhao Zhang, Sajjad Hussain, Mohammad Azam, Zhansheng Lu
Summary: This study compared single-atom iron-doped nitrogen-based graphene with bimetallic iron-doped nitrogen-based graphene and found that the bimetallic atoms can change the surrounding nitrogen atoms and bond length of iron. The research suggests that in catalytic activity, not only d-orbitals along the z-direction play a vital role, but also the d-band center and magnetic moment have a projecting role in boosting catalytic activity.
MOLECULAR CATALYSIS
(2023)
Article
Chemistry, Physical
Yangshuo Li, Huiyong Wang, Bing Chang, Yingying Guo, Zhiyong Li, Shamraiz Hussain Talib, Zhansheng Lu, Jianji Wang
Summary: Through liquid-phase exfoliation in N-methylpyrrolidone (NMP) assisted via aliphatic amines as intercalators, bulk ZrS2 powder was successfully exfoliated into single and few-layer nanosheets. The exfoliation yield was 27.3%, with 77.1% of ZrS2 nanosheets being 2-3 layers. The ZrS2 nanosheets exhibited higher activity in electrocatalytic dinitrogen reduction compared to ZrS2 nanofibers and bulk ZrS2 powder, indicating the great potential of liquid phase exfoliation in mass production of high activity ZrS2 nanosheets.
GREEN ENERGY & ENVIRONMENT
(2023)
Article
Chemistry, Physical
Shamraiz Hussain Talib, Babar Ali, Sharmarke Mohamed, Xue-Lian Jiang, Khalil Ahmad, Ahsanulhaq Qurashi, Jun Li
Summary: In this study, the electrocatalytic performance of transition metal-phosphotungstic acid (M-1/PTA) clusters-based single-atom catalysts (SACs) for HER, OER, and ORR was systematically investigated using spin-polarized density functional theory (DFT). The theoretical analysis showed that the single metal adatoms (SMAs) preferentially bind to the fourfold hollow (4H) sites on the PTA cluster, resulting in higher stability and catalytic activity. Co-1/PTA and Pt-1/PTA demonstrated comparable overpotentials to Co-1/PMA, MoC2, IrO2, and RuO2, making them promising OER catalysts. For ORR, non-noble metal Co-1/PTA and Pt-1/PTA showed overpotentials close to the most favorable Fe-1/PMA catalyst.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Physical
Mingyang Wang, Jianjun Mao, Yudong Pang, Xilin Zhang, Haiyan Wang, Zongxian Yang, Zhansheng Lu, Shuting Yang
Summary: This work reports on an effective strategy for enhancing the electrochemical performance of Li-S batteries by doping single atom Zn on the S-terminated Ti2C MXenes. The study elucidates the interactions between lithium polysulfides (LiPSs) and the Ti2-xZnxCS2 surface, as well as the delithiation process of Li2S on the Ti2-xZnxCS2 surface using spin-polarized density functional theory (DFT) calculations. The results demonstrate the importance of surface chemistry and electronic structure of MXenes in LiPSs' adsorption and catalysis capability, providing insights for the preparation and practical application of MXenes in Li-S batteries.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Mingyang Wang, Jianjun Mao, Yudong Pang, Xilin Zhang, Zongxian Yang, Zhansheng Lu, Shuting Yang
Summary: This article systematically investigates the anchoring and electrochemical performance of transition metal carbides as cathode materials for Li-S batteries. The study finds that the non-polar surfaces of these carbides can provide moderate binding strength with LiPS intermediates and facilitate lithium diffusion, while also accelerating sulfur reduction and utilization.
Article
Physics, Applied
Yudong Pang, Xilin Zhang, Mingyang Wang, Zhenpu Shi, Zongxian Yang, Zhansheng Lu, Ruqian Wu
Summary: This study introduces a descriptor (ε(α)) to efficiently identify high-performance electrode materials and reveals a robust linear relationship between the descriptor and adsorption energy. This finding serves as a practical guide for designing high-capacity battery materials and promotes future advancements in this field.
APPLIED PHYSICS LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Banafsha Habib, Shaowei Chen, Forrest Nichols, Shamraiz Hussain Talib, Nasima Arshad, Anham Zafar, Arshad Mahmood, Shahid Zaman, Naveed Kausar Janjua
Summary: In this study, Cu and Fe dual atoms embedded in a nitrogen-doped carbon support were synthesized via pyrolysis of a zinc imidazole framework. The resulting catalyst, Cu : Fe/HNC, exhibited excellent oxygen reduction activity and stability, attributed to the synergistic interaction of Cu/Fe-N-x moieties in the carbon architecture. Density functional theory calculations revealed that this interaction improved the adsorption and desorption of oxygen intermediates, leading to enhanced oxygen reduction performance. This work provides a facile synthesis strategy for developing low-cost, nonprecious metal-based electrocatalysts for the oxygen reduction reaction.
MATERIALS ADVANCES
(2023)
