Article
Chemistry, Physical
Qiang Zhou, Feng Gong, Yunlong Xie, Rui Xiao
Summary: Through high-throughput density functional theory calculations, we demonstrated that the interfacing modulation of hBN-graphene can enhance the catalytic activity of single transition metal atom catalysts for nitrogen reduction reaction. The proposed design strategy of dual-atom catalysts based on the synergistic effect of hybrid substrates was proven effective, as evidenced by the excellent catalytic performance of Fe-Mo@hBN.
GREEN ENERGY & ENVIRONMENT
(2023)
Article
Nanoscience & Nanotechnology
Juan Wang, Zhihua Zhang, Yangyang Li, Yuanyuan Qu, Yongqiang Li, Weifeng Li, Mingwen Zhao
Summary: This study investigates the use of transition-metal atoms anchored to two-dimensional covalent-organic frameworks for single-atom catalysis in ammonia synthesis. Through a screening process, WPc-TFPN is identified as the best SAC for nitrogen reduction reaction with a low limiting potential of -0.19 V, and multiple-level descriptors are developed to uncover the origins of NRR activity.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Applied
Ziyi Jiang, Youcheng Hu, Jun Huang, ShengLi Chen
Summary: In this study, a new activity descriptor AG*NH2+AG*NNH is proposed for predicting the catalytic activity of electrochemical nitrogen reduction reaction. The combinatorial descriptor shows better predictive power compared to traditional descriptors.
CHINESE JOURNAL OF CATALYSIS
(2022)
Article
Chemistry, Physical
Yang Liu, Xiaoran Zhang, Zhenyu Chen, Xinyi Zhang, Panagiotis Tsiakaras, Kang Shen
Summary: By tuning the pore numbers of the membrane in an H-type cell, the transfer rate of H+ ions and the Faradaic efficiency can be linearly regulated, and a physical model has been constructed to reveal the changing mechanism of efficiency. The theoretical results are consistent with experimental ones obtained by using synthetic plasma-enhanced bimetallic catalyst, showing a continuous enhancement of Faradaic efficiency from 9.04% to 41.86%.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Chemistry, Multidisciplinary
Tianyi Dai, Zhili Wang, Zi Wen, Xingyou Lang, Qing Jiang
Summary: This study uses density functional theory calculations to reveal the catalytic mechanism of copper's twin boundary in the electrocatalytic nitrogen reduction reaction. The overlapping mode of d orbitals on the twin boundary edge activates nitrogen molecules, and further improvement of catalytic activity is achieved by doping transition metals.
Article
Chemistry, Applied
Guokui Zheng, Lei Li, Ziqi Tian, Xingwang Zhang, Liang Chen
Summary: The study found that triple-transition-metal-atom clusters anchored on nitrogen-doped graphene exhibit high activity, selectivity, and stability in nitrogen reduction reaction, with Co-3-N4 identified as the electrocatalysis system with the highest activity. The exceptional performance of Co-3-N4 can be attributed to its unique electronic structure, leading to strong backdonation essential for effective N-2 activation.
JOURNAL OF ENERGY CHEMISTRY
(2021)
Article
Chemistry, Applied
Cheng He, Jianglong Ma, Yibo Wu, Wenxue Zhang
Summary: By combining density functional theory and particle swarm optimization algorithm, it has been discovered that single transition metal atom-doped C4N4 monolayers can effectively enhance nitrogen reduction reaction. Among them, W@C4N4 exhibits the highest NRR activity. This study not only provides promising W@C4N4 catalysts, but also introduces a machine learning approach to streamline the screening process and introduces a new reaction descriptor u.
JOURNAL OF ENERGY CHEMISTRY
(2023)
Article
Engineering, Environmental
C. He, S. Q. Yan, W. X. Zhang
Summary: This study systematically investigates the catalytic properties of transition metal atoms anchored on pyrazine-modified graphyne for electrocatalytic nitrogen reduction reaction (NRR) through density functional theory calculations. Nb, Mo, and W-pyGYs are found to be excellent catalysts for NRR with revealed limiting potentials. The effect of solvation is considered and the mechanism of superior catalytic activity is explored from an electronic perspective. Furthermore, two descriptors related to electronegativity and valence electron number are selected to clarify the trend of NRR activity.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Chemistry, Physical
Dong Yun Shin, Yeon-Jeong Shin, Min-Su Kim, Jeong An Kwon, Dong-Hee Lim
Summary: In this study, Pt-based binary alloys were investigated for oxygen reduction reaction, and it was found that the addition of a single Pt skin layer on top of Pt-M alloys can enhance ORR performance by decreasing the adsorption strengths of key intermediates. This approach offers the benefit of decreased Pt content while maintaining high performance in fuel cell catalysts.
APPLIED SURFACE SCIENCE
(2021)
Article
Spectroscopy
Ramil F. Fatykhov, Ainur D. Sharapov, Ekaterina S. Starnovskaya, Yaroslav K. Shtaitz, Maria I. Savchuk, Dmitry S. Kopchuk, Igor L. Nikonov, Grigory V. Zyryanov, Igor A. Khalymbadzha, Oleg N. Chupakhin
Summary: A series of coumarin-pyridine push-pull fluorophores were successfully synthesized through direct C-H functionalization, with 4-alkylcoumarin pyridine derivatives showing good photoluminescence quantum yields, while 4-phenylcoumarin derivatives did not exhibit noticeable fluorescence. Detailed photophysical studies demonstrated the potential of combining different chromophore systems to enhance the properties of new fluorescent compounds.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Multidisciplinary
Yuan Tan, Lei Yan, Chuanqi Huang, Wenna Zhang, Haifeng Qi, Leilei Kang, Xiaoli Pan, Yijun Zhong, Yong Hu, Yunjie Ding
Summary: A novel electrocatalyst Au-25-Cys-Mo was fabricated for efficient ammonia production, exhibiting high Faradaic efficiency and NH3 yield in 0.1m HCl solution. The optimized electronic structure of Mo played a crucial role in activating nitrogen and promoting the electrochemical production of ammonia. This work provides new insights for the precise fabrication of efficient NRR electrocatalysts.
Article
Chemistry, Multidisciplinary
Chen Guo, Tian Zhang, Xiaoqing Lu, Chi-Man Lawrence Wu
Summary: The study demonstrates that Au-Pd bimetallic electrocatalysts exhibit superior selectivity in CO2 reduction reaction, converting CO2 efficiently to CO and providing effective reaction sites. In addition, single Pd embedded on Au(111) can adjust adsorption strength, aiding in further reduction of CO to methanol and methane.
Article
Chemistry, Physical
Shu-Long Li, Qi Li, Yutao Chen, Yong Zhao, Li-Yong Gan
Summary: Noble metals are efficient for ORR and OER, but their scarcity and high price limit commercial applications. This study screened 26 TM-GY as potential SACs for ORR/OER, revealing candidates like Fe, Ir, Co, Rh, Cu, Ni, Pd and Pt-GY, with Co-GY as the optimal bifunctional SAC.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Applied
Taejun Eom, Anzar Khan
Summary: This work discusses the synthesis and properties of monoazobenzene compounds with multiple electron-donating and electron-withdrawing substituents, showing that the position of these groups greatly influences the absorption spectrum. Changes in the arrangement of specific groups can lead to significant shifts in absorption maximum. Additionally, a reversible blue-shift phenomenon was observed under acidic conditions.
Article
Environmental Sciences
Shiguang Zhuang, Baitao Li, Xiujun Wang
Summary: In this study, a high-performance cathode catalyst Fe3Co1-700 was successfully synthesized and demonstrated comparable or even better catalytic activity and stability in microbial fuel cells (MFCs) compared to commercial Pt/C catalyst. This work provides an effective strategy for regulating the surface electronic state in bimetallic electro-catalysts.
ENVIRONMENTAL RESEARCH
(2023)
Article
Engineering, Environmental
Xinping Zhang, Yuxin Guo, Xiaoyang Liu, Shun-Yu Wu, Ya-Xuan Zhu, Shao-Zhe Wang, Qiu-Yi Duan, Ke-Fei Xu, Zi-Heng Li, Xiao-Yu Zhu, Guang-Yu Pan, Fu-Gen Wu
Summary: This study develops a nanotrigger HCFT for simultaneous photodynamic therapy and light-triggered ferroptosis therapy. The nanotrigger can relieve tumor hypoxia, induce enhanced photodynamic reaction, and facilitate the continuation of Fenton reaction, ultimately leading to lethal ferroptosis in tumor cells.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Olumide Bolarinwa Ayodele, Toyin Daniel Shittu, Olayinka S. Togunwa, Dan Yu, Zhen-Yu Tian
Summary: This study focused on the semihydrogenation of acetylene in an ethylene-rich stream using two alloyed Pt catalysts PtCu and PtCo. The PtCu catalyst showed higher activity and ethylene yield compared to PtCo due to its higher unoccupied Pt d-orbital density. This indicates that alloying Pt with Cu is more promising for industrial relevant SHA catalyst.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Guowei Chen, Wen-Cheng Chen, Yaozu Su, Ruicheng Wang, Jia-Ming Jin, Hui Liang, Bingxue Tan, Dehua Hu, Shaomin Ji, Hao-Li Zhang, Yanping Huo, Yuguang Ma
Summary: This study proposes an intramolecular dual-locking design for organic luminescent materials, achieving high luminescence efficiency and performance for deep-blue organic light-emitting diodes. The material also exhibits unique mechanochromic luminescence behavior and strong fatigue resistance.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Joren van Stee, Gregory Hermans, Jinu Joseph John, Koen Binnemans, Tom Van Gerven
Summary: This work presents a continuous solvent extraction method for the separation of cobalt and nickel in a millifluidic system using Cyphos IL 101 (C101) as the extractant. The optimal conditions for extraction performance and solvent properties were determined by investigating the effects of channel length, flow rate, and temperature. The performance of a developed manifold structure was compared to a single-channel system, and excellent separation results were achieved. The continuous separation process using the manifold structure resulted in high purity cobalt and nickel products.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Yan Xu, Jingai Jiang, Xinyi Lv, Hui Li, Dongliang Yang, Wenjun Wang, Yanling Hu, Longcai Liu, Xiaochen Dong, Yu Cai
Summary: A programmed gas release nanoparticle was developed to address the challenges in treating diabetic infected wounds. It effectively removes drug-resistant pathogens and remodels the wound microenvironment using NO and H2S. The nanoparticle can eliminate bacteria and promote wound healing through antibacterial and anti-inflammatory effects.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Tong Xia, Zhilin Xi, Lianquan Suo, Chen Wang
Summary: This study investigated a highly efficient coal dust suppressant with low initial viscosity and high adhesion-solidification properties. The results demonstrated that the dust suppressant formed a network of multiple hydrogen bonding cross-linking and achieved effective adhesion and solidification of coal dust through various chemical reactions.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Jinzhi Cai, Zhenshan Li
Summary: A density functional theory-based rate equation was developed to predict the gas-solid reaction kinetics of CaO carbonation with CO2 in calcium looping. The negative activation energy of CaO carbonation close to equilibrium was accurately predicted through experimental validation.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Jianxiong Chen, Fuhao Ren, Ningning Yin, Jie Mao
Summary: This study presents an economically efficient and easily implementable surface modification approach to enhance the high-temperature electrical insulation and energy storage performance of polymer dielectrics. The self-assembly of high-insulation-performance boron nitride nanosheets (BNNS) on the film surface through electrostatic interactions effectively impedes charge injection from electrodes while promoting charge dissipation and heat transfer.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Zijian Li, Zhaohui Yang, Shao Wang, Hongxia Luo, Zhimin Xue, Zhenghui Liu, Tiancheng Mu
Summary: This study reports a strategy for upgrading polyester plastics into value-added chemicals using electrocatalytic methods. By inducing the targeted transfer of *OH species, polyethylene terephthalate was successfully upgraded into potassium diformate with high purity. This work not only develops an excellent electrocatalyst, but also provides guidance for the design of medium entropy metal oxides.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Navneet Singh Shekhawat, Surendra Kumar Patra, Ashok Kumar Patra, Bamaprasad Bag
Summary: This study primarily focuses on developing a sulphur dyeing process at room temperature using bacterial Lysate, which is environmentally friendly, energy and cost effective, and sustainable. The process shows promising improvements in dye uptake and fastness properties.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Dengjia Shen, Hongyang Ma, Madani Khan, Benjamin S. Hsiao
Summary: This study developed cationic PVC nanofibrous membranes with high filtration and adsorption capability for the removal of bacteria and hexavalent chromium ions from wastewater. The membranes demonstrated remarkable performance in terms of filtration efficiency and maximum adsorption capacity. Additionally, modified nanofibrous membranes were produced using recycled materials and showed excellent retention rates in dynamic adsorption processes.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Xiaoyan Wang, Zhikun Wang, Ben Jia, Chunling Li, Shuangqing Sun, Songqing Hu
Summary: Inspired by photosystem II, self-supported Fe-doped NiCoP nanowire arrays modified with carboxylate were constructed to boost industrial-level overall water splitting by employing the concerted proton-coupled electron transfer mechanism. The introduction of Fe and carboxyl ligand led to improved catalytic activity for HER and OER, and NCFCP@NF exhibited long-term durability for overall water splitting.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Pengyao Yu, Ge Yang, Yongming Chai, Lubomira Tosheva, Chunzheng Wang, Heqing Jiang, Chenguang Liu, Hailing Guo
Summary: Thin LTA zeolite membranes were prepared through secondary growth of nano LTA seeds in a highly reactive gel, resulting in membranes with superior permeability and selectivity in gas separation applications.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Baiqin Zhou, Huiping Li, Ziyu Wang, Hui Huang, Yujun Wang, Ruichun Yang, Ranran Huo, Xiaoyan Xu, Ting Zhou, Xiaochen Dong
Summary: The use of machine learning to predict the performance of specific adsorbents in phosphate adsorption shows great promise in saving time and revealing underlying mechanisms. However, the small size of the dataset and insufficient detailed information limits the model training process and the accuracy of results. To address this, the study employs a fuzzing strategy that replaces detailed numeric information with descriptive text messages on the physiochemical properties of adsorbents. This strategy allows the recovery of discarded samples with limited information, leading to accurate prediction of adsorption amount, capacity, and kinetics. The study also finds that phosphate uptake by adsorbents is generally through physisorption, with some involvement of chemisorption. The framework established in this study provides a practical approach for quickly predicting phosphate adsorption performance in urgent scenarios, using easily accessible information.
CHEMICAL ENGINEERING JOURNAL
(2024)
Article
Engineering, Environmental
Paula Alejandra Lamprea Pineda, Joren Bruneel, Kristof Demeestere, Lisa Deraedt, Tex Goetschalckx, Herman Van Langenhove, Christophe Walgraeve
Summary: This study evaluates the use of four esterified fatty acids and three vegetable oils as absorption liquids for hydrophobic VOCs. The experimental results show that isopropyl myristate is the most efficient liquid for absorbing the target VOCs.
CHEMICAL ENGINEERING JOURNAL
(2024)