Article
Chemistry, Physical
Xiaoqian Qin, Li Dai, Haibo Li, Konggang Qu, Rui Li
Summary: Based on first-principles density functional theory, this study investigated the structural and electronic properties, as well as the hydrogen evolution reaction (HER) activity, of heterostructures composed of different MXene and N-doped graphene (NDG). The results showed significant electron transfer at the interfaces of the heterostructure, and the addition of MXene modified the electronic structure of the NDG surface. Furthermore, the heterostructure enhanced the adsorption of H on the NDG surface and improved HER activity. The effects of heterostructure types and H coverage rate on HER activity were also investigated. This study suggests that appropriately designed MXene/NDG heterostructures have the potential to be HER catalysts.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Liying Pan, Xuxin Kang, Shan Gao, Xiangmei Duan
Summary: An investigation of catalytic activities and modulation of TM atom-doped BC3 monolayers reveals that Au@BC3 and Fe@BC3 are potentially excellent HER catalysts, partial oxidation engineering improves the performance of Zn@BC3, and Au@BC3 with Ti, Cu, and Mo-anchored BC3 on a NbB2 (0001) surface could replace Pt due to their Gibbs free energy changes close to zero.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Muhammad Ali, Saad M. Alqahtani
Summary: MXene-related materials with large surface area, strong metallic conductivity, and rapid redox activity are desirable electrodes for energy conversion and storage applications. However, surface aggregation, oxidation, and vacancies have hindered their applications. In this study, we computationally investigated the properties of 2D Ti3C2 MXene passivated with graphene using first-principles calculations. Graphene passivation enhances the thermodynamic and mechanical stability of MXene as well as its electrical conductivity. Intrinsic defects in MXene exhibit high catalytic activity for hydrogen evolution reaction, while N-doped graphene-passivated MXene outperforms the pristine counterpart for charge storage. Our calculations suggest that defect-containing M/G is a suitable material for electrochemical energy conversion and storage applications.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Electrochemistry
Man-Fai Ng, Daniel John Blackwood, Hongmei Jin, Teck Leong Tan
Summary: Recent experiments have shown that oxygen reduction reaction (ORR) plays a significant role in magnesium (Mg) corrosion along with hydrogen reduction reaction (HER). However, the contributions of ORR at different stages of Mg corrosion are still unclear. Using DFT calculations, we investigated the performance of ORR and HER on pristine and Fe/Mn alloyed Mg, MgO, and Mg(OH)2 during Mg corrosion. Our findings reveal that both HER and ORR on pristine and alloyed Mg contribute to the overall cathodic current density, with HER playing a more prominent role than ORR. However, the contribution of ORR diminishes over time due to mass transport limitations. Moreover, we found that ORR activities on Fe/Mn alloyed MgO are high, indicating an alternative source of cathodic ORR contribution throughout the entire course of Mg corrosion. Our results are in excellent agreement with recent experimental data.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2023)
Review
Chemistry, Analytical
Shaik Gouse Peera, Ravindranadh Koutavarapu, Liu Chao, Lakhveer Singh, Govindhasamy Murugadoss, Gaddam Rajeshkhanna
Summary: MXenes, a novel family of 2D transition metal carbide, nitride and carbonitride materials, have gained tremendous interest as potential electrocatalysts for hydrogen evolution reaction (HER). This review article summarizes recent developments in MXene-based electrocatalysts synthesis and HER performance, and evaluates the superiority of MXene-based catalysts over traditional Pt/C catalysts.
Article
Chemistry, Physical
Erpeng Wang, Miaoqi Guo, Jian Zhou, Zhimei Sun
Summary: MXene-supported single-atom catalysts (SACs) for water splitting have limitations due to the low loading of metal atoms and easy aggregation. This study demonstrates that Pt/Cu@Mo2TiC2O2 heterogeneous dual-atom catalyst (h-DAC) exhibits superior HER activity compared to SACs, and Pt/Ni@Mo2TiC2O2 shows excellent OER activity. These findings provide guidance for the rational design of h-DACs for efficient water splitting.
Article
Chemistry, Physical
Seungyoung Park, Yea-Lee Lee, Yeoheung Yoon, Se Yeon Park, Soonmin Yim, Wooseok Song, Sung Myung, Kug-Seung Lee, Hyunju Chang, Sun Sook Lee, Ki-Seok An
Summary: To enhance the catalytic activity of HER, this study introduces a method of atomic level electronic modulation and successfully achieves Pt substitution on V2CTx MXene, resulting in high HER performance. This work opens up new possibilities for developing efficient electrocatalysts.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2022)
Article
Chemistry, Applied
Dachang Chen, Zhiwen Chen, Xiaoxing Zhang, Zhuole Lu, Song Xiao, Beibei Xiao, Chandra Veer Singh
Summary: Hydrogen is considered one of the most promising sustainable and clean energy sources, and developing high-activity hydrogen evolution reaction catalysts is crucial for future needs. Research suggests that doping transition metals onto phosphorus carbide monolayers could lead to the most promising catalyst for HER, with high adsorption energy and stability.
JOURNAL OF ENERGY CHEMISTRY
(2021)
Review
Chemistry, Physical
Yi Tang, Chenhui Yang, Xingtao Xu, Yunqing Kang, Joel Henzie, Wenxiu Que, Yusuke Yamauchi
Summary: This review systematically summarizes the strategies involved in defect engineering in MXenes-based catalysts and provides insights into the mechanisms that govern the catalytic activity of defects. Current challenges and future opportunities in this field are also discussed.
ADVANCED ENERGY MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Jalal Azadmanjiri, Pradip Kumar Roy, Lukas Dekanovsky, Zdenek Sofer
Summary: 2D carbides and nitrides of transition metals (MXenes) have promising properties for energy storage and conversion applications. However, the surface modification of MXenes is necessary to enhance their performance. This study investigates the conjugation effect of S, Se, and Te chalcogen elements on a few-layered Ti3C2Tx MXene for PEC photodetector, HER, and vapor sensor applications. Results show that Te-decorated MXene composite performs the best in PEC photodetector and vapor sensing, while Se-decorated MXene has a slightly lower potential value in HER application. S-decorated MXene shows the lowest performance among the three samples.
Article
Materials Science, Multidisciplinary
Arnab Das, Bikram Kumar Das, K. K. Chattopadhyay
Summary: These calculations study the electrocatalytic activities of Cu, Ag, and Au-doped 1T & PRIME; WS2 as catalysts for ORR and HER in acidic medium. The stability of the doped systems is explored through formation energy and charge transfer analysis. Cu-doped 1T & PRIME; WS2 shows the highest charge transfer and only proceeds through the energetically efficient four-electron pathway for ORR. Ag and Au-doped structures compete in both the two and four-electron pathways, producing H2O or H2O2 as the end product. Cu-doped 1T & PRIME; WS2 is found to be the most promising cathode electrocatalyst for ORR due to its exclusive reliance on the four-electron pathway and low overpotential.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Shenrui Zhang, Fei Liu, Ying Shu, Zongyu Huang, Huating Liu, Xiongxiong Xue, Xiang Qi, Jianxin Zhong
Summary: The HER activity and electronic properties of monolayer binary V-V compound SbP under biaxial strain were investigated using first-principles calculations. It was found that compressive and tensile strains affect the HER activity, ΔG(H*), partial charge density of ε(LUS), and band structures of phosphorene for electrocatalysis. Compressive strains improved the HER activity of strained SbP by decreasing ΔG(H*). Applying a -6% strain reduced ΔG(H*) to 0.27 eV, resulting in the metallic feature. The larger partial charge density of ε(LUS) on the surface of SbP under strain indicates more H adsorption sites for electrocatalysis. The study demonstrates the effective modulation of HER performances by strain, providing insights for practical applications.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2023)
Review
Chemistry, Physical
Giovanni Di Liberto, Ilaria Barlocco, Livia Giordano, Sergio Tosoni, Gianfranco Pacchioni
Summary: This article discusses several fundamental elements required for successful computational modeling of single-atom catalysts (SACs) for electrocatalytic applications, including the role of the adopted exchange-correlation functional within a given DFT approach and the role of the local coordination of the active transition metal atom. Next, it explores new intermediates that can form on SACs, which are not present on extended metal electrodes, and how to model solvation, with a focus on the dual role of water as both a solvent and a ligand on SACs. Finally, challenges related to the inclusion of pH and voltage in models and some open issues concerning the rational design of new SACs are discussed.
CURRENT OPINION IN ELECTROCHEMISTRY
(2023)
Article
Physics, Multidisciplinary
Wei Xu, WenWu Xu, Xiangmei Duan
Summary: Research on C9N4 nanosheets revealed excellent catalytic properties for water splitting, with potential for optimization through strain and heterojunctions. Overpotential for both HER and OER was reduced with the introduction of Rh@C9N4 catalysts, highlighting its favorable properties for electrocatalysis.
Article
Chemistry, Physical
Rayan Chakraborty, Prasenjit Ghosh
Summary: The quaternary chalcogenide semiconductor Cu2BaSnS4 (CBTS) is a promising candidate for photocathode in water splitting, with the metal-rich (110) termination being potentially the most efficient surface for HER reaction, according to first-principles density functional theory-based calculations.
APPLIED SURFACE SCIENCE
(2021)
Review
Chemistry, Physical
Pengfei Zhou, Haoyun Bai, Jinxian Feng, Di Liu, Lulu Qiao, Chunfa Liu, Shuangpeng Wang, Hui Pan
Summary: Alkaline water electrolysis (AWE) is the most established technology for producing green hydrogen, but its high cost limits its market penetration. Developing low-cost and efficient electrocatalysts that can be produced on an industrial scale is crucial for improving the market share. Bulk Fe-based alloys are promising candidates due to their low cost, abundance, stability, and suitability for mass production. This review provides a comprehensive summary of recent strategies to enhance the catalytic activity of bulk Fe-based alloys and discusses their prospects in industrial AWE.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Inorganic & Nuclear
Rui Wang, Yang Yang, Xiaocheng Xu, Sijie Chen, Alex Trukhanov, Ruiying Wang, Lianyi Shao, Xia Lu, Hui Pan, Zhipeng Sun
Summary: In this study, a three-dimensional gallium-doped FeOOH/Ni3S2 nanosheet array has been successfully designed and fabricated, demonstrating outstanding electrocatalytic performance for the oxygen evolution reaction. Ga doping in Ni3S2 creates exposed active sites and enhances the interfacial coupling effects between FeOOH and Ni3S2. The optimized electrocatalyst requires a low overpotential of 274 mV at 100 mA cm(-2) and exhibits impressive durability of up to 24 h.
INORGANIC CHEMISTRY FRONTIERS
(2023)
Article
Chemistry, Multidisciplinary
Bao-Shi Qiao, Su-Yun Wang, Zhi-Hong Zhang, Zhen-Dong Lian, Zhi-Yao Zheng, Zhi-Peng Wei, Lin Li, Kar Wei Ng, Shuang-Peng Wang, Zhi-Bo Liu
Summary: Stacked 2D perovskites offer new possibilities for next generation photodetectors with enhanced features. This study demonstrates a bifunctional perovskite-based photovoltaic detector capable of demultiplexing two wavelengths. By utilizing the photosensitive and dielectric properties of 2D perovskite, the device exhibits different modes of operation. It shows continuous photoresponse under 405 nm and a transient spike response to longer wavelength visible light. This work provides a new strategy for multispectral detection and demultiplexing, which can improve data transfer rates and encrypted communications.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Liming Deng, Shuyi Liu, Di Liu, Yu-Ming Chang, Linlin Li, Chunsheng Li, Yan Sun, Feng Hu, Han-Yi Chen, Hui Pan, Shengjie Peng
Summary: Efficient and durable cobalt-ruthenium oxide nano-heterostructures (CoOx/RuOx-CC) are successfully synthesized on carbon cloth using a rapid solution combustion strategy for acidic oxygen evolution reaction (OER). The unique structure and electron transfer properties of CoOx/RuOx-CC enhance the OER kinetics, improve the catalyst stability, and exhibit an ultralow overpotential of 180 mV at 10 mA cm(-2) for OER. The mechanism analysis reveals that the strong catalyst-support interaction optimizes the binding energy of OER intermediates by redistributing the electronic structure of Ru-O bond.
Article
Nanoscience & Nanotechnology
Lihong Yin, Zhiqiang Li, Jinxian Feng, Pengfei Zhou, Lulu Qiao, Di Liu, Zhibin Yi, Weng Fai Ip, Guangfu Luo, Hui Pan
Summary: In this study, a Cu-CuInO2 composite catalyst was designed for electrochemical CO2 reduction reaction (e-CO2RR). The catalyst exhibited high selectivity and stability, attributed to the CuInO2 nanoparticles. Experimental and theoretical results confirmed that CuInO2 nanoparticles offer a facile catalyst for e-CO2RR with high selectivity and stability.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Pengfei Zhou, Songbo Chen, Haoyun Bai, Chunfa Liu, Jinxian Feng, Di Liu, Lulu Qiao, Shuangpeng Wang, Hui Pan
Summary: In this study, a simple spontaneous corrosion and cyclic voltammetry (CV) activation method was used to fabricate Zn-incorporated NiFe layered double hydroxide (LDH) on commercial NiFe foam, which showed excellent oxygen evolution reaction (OER) performance.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Shuyang Peng, Di Liu, Keyu An, Zhiqin Ying, Mingpeng Chen, Jinxian Feng, Kin Ho Lo, Hui Pan
Summary: Green hydrogen is seen as the solution to energy and environmental issues. This study investigates the photoelectrochemical (PEC) process for producing green hydrogen using a Si photoanode with CoOx as a co-catalyst. The addition of Mo to CoOx increases the photovoltage to 650 mV and improves the stability of the photoanode.
Article
Chemistry, Physical
Xingshuai Lv, Junxian Liu, Liangzhi Kou, Kar Wei Ng, Shuangpeng Wang, Thomas Frauenheim, Hui Pan
Summary: This study demonstrates that the use of three-dimensional confined dual site environment can significantly improve the turnover frequency for NH3 production, surpassing the limitations of energy-scaling relations and enabling a milder Haber-Bosch process.
Article
Materials Science, Multidisciplinary
Zhaorui Wen, Chao Liang, Shengwen Li, Gang Wang, Bingchen He, Hao Gu, Junpeng Xie, Hui Pan, Zhenhuang Su, Xingyu Gao, Guo Hong, Shi Chen
Summary: By introducing a monolayer graphene overlay on TiO2 substrates, higher-quality CsPbBr3 films with improved crystallinity and orientation have been obtained. A band bending at the graphene/perovskite interface enhances the electron extraction and reduces defects. Photovoltaic devices fabricated using these films exhibit high power conversion efficiency and stability.
ENERGY & ENVIRONMENTAL MATERIALS
(2023)
Article
Chemistry, Physical
Lulu Qiao, Di Liu, Anquan Zhu, Jinxian Feng, Pengfei Zhou, Chunfa Liu, Kar Wei Ng, Hui Pan
Summary: This study reveals that surface evolution plays a crucial role in enhancing the electrocatalytic performance of transition metal oxides for electrochemical nitrate reduction reaction (e-NO3RR). Incorporating nickel into Co3O4 can promote surface reconstruction and improve the adsorption of intermediates and reduce energy barriers, leading to enhanced catalytic performance. The reconstructed cobalt-nickel hydroxides (CoyNi1_y(OH)2) on the catalyst's surface serve as the active phase.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2024)
Article
Engineering, Environmental
Chengqun Xu, Dezhi Li, Haiyang Liu, Dongyu Wang, Xiaolu Liu, Shiyin Lin, Yuchen Yang, Donghua Fan, Hui Pan
Summary: In this study, CdS nanorods/Ti3C2 QDs Schottky heterojunctions were used as highly efficient photocatalysts for water splitting and photodegradation. The introduction of Polyethyleneimine (PEI) firmly anchors the Ti3C2 QDs co-catalyst on the surfaces of CdS nanorods, enhancing hydrophilicity and promoting the contact of the photocatalyst and water molecules. The CdS nanorods/Ti3C2 QDs composite shows excellent photocatalytic activity with a high apparent quantum efficiency and robust performance in the photodegradation of bisphenol A.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Chemistry, Physical
Yutong Li, Bowen Li, Haoyun Bai, Zhichao Yu, Chi Tat Kwok, Hui Pan
Summary: Recently, researchers have been paying attention to two-dimensional (2D) metal sulfide halides for their unique magnetic and electronic properties. In this study, the authors designed a family of 2D MSXs and investigated their properties through computational calculations. They found that some compositions were stable and had interesting magnetic and electronic properties, while others were unstable. These findings demonstrate the potential of composition engineering in designing novel 2D materials with desired properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Zhu Xu, Heng Li, Yupeng Liu, Kexuan Wang, Huibo Wang, Mingzheng Ge, Junpeng Xie, Jielei Li, Zhaorui Wen, Hui Pan, Songnan Qu, Jilei Liu, Yanyan Zhang, Yuxin Tang, Shi Chen
Summary: This study reports nitrogen and sulfur codoped carbon quantum dots (N,S-CDs) as zincophilic electrolyte additives to regulate the zinc deposition behaviors in aqueous zinc-ion batteries (ZIBs). The N,S-CDs can attract Zn2+ ions and co-deposit with them on the anode surface, fundamentally avoiding the formation of zinc dendrites. Additionally, the co-depositing/stripping feature of N,S-CDs ensures reproducible and long-lasting modulation of the Zn anode stability.
MATERIALS HORIZONS
(2023)
Article
Chemistry, Physical
Mingrui Shao, Di Liu, Jinxuan Lu, Xiaofei Zhao, Jing Yu, Chao Zhang, Baoyuan Man, Hui Pan, Zhen Li
Summary: In this study, a simply-prepared and highly sensitive electric field-induced surface-enhanced Raman spectroscopy (E-SERS) substrate is proposed by combining a pyroelectric material (PMN-PT) with plasmonic silver nanoparticles (Ag NP). The SERS signals are significantly enhanced by more than 100 times after applying positive or negative pyroelectric potentials, mainly due to the chemical mechanism induced by charge transfer. Additionally, a novel nanocavity structure composed of PMN-PT/Ag/Al2O3/silver nanocubes (Ag NCs) is introduced, which can efficiently convert light energy into heat energy and achieve a tremendous enhancement of SERS signals.
NANOSCALE HORIZONS
(2023)
Article
Chemistry, Multidisciplinary
Haoyun Bai, Di Liu, Hui Pan
Summary: This study demonstrates that LaOMS2 structures can be used as spin valves without contact, and shows their stability and unique magnetic and electronic properties. These structures can be applied in nanodevices and spintronics, and provide strategies for designing new devices.
MATERIALS HORIZONS
(2023)
