Publications

@article{He2025,

title = {High-purity hydrogen production from dehydrogenation of methylcyclohexane catalyzed by zeolite-encapsulated subnanometer platinum-iron clusters},

author = {Zhe He and Kailang Li and Tianxiang Chen and Yunchao Feng and Eduardo Villalobos-Portillo and Carlo Marini and Tsz Woon Benedict Lo and Fuyuan Yang and Liang Zhang and Lichen Liu},

url = {https://doi.org/10.1038/s41467-024-55370-z},

doi = {10.1038/s41467-024-55370-z},

issn = {2041-1723},

year  = {2025},

date = {2025-01-02},

urldate = {2025-01-02},

journal = {Nature Communications},

volume = {16},

number = {1},

pages = {92},

abstract = {Liquid organic hydrogen carriers (LOHCs) are considered promising carriers for large-scale H2 storage and transportation, among which the toluene-methylcyclohexane cycle has attracted great attention from industry and academia because of the low cost and its compatibility with the current infrastructure facility for the transportation of chemicals. The large-scale deployment of the H2 storage/transportation plants based on the toluene-methylcyclohexane cycle relies on the use of high-performance catalysts, especially for the H2 release process through the dehydrogenation of methylcyclohexane. In this work, we have developed a highly efficient catalyst for MCH dehydrogenation reaction by incorporating subnanometer PtFe clusters with precisely controlled composition and location within a rigid zeolite matrix. The resultant zeolite-encapsulated PtFe clusters exhibit the up-to-date highest reaction rate for dehydrogenation of methylcyclohexane to toluene, very high chemoselectivity to toluene (enabling the production of H2 with purity >99.9%), remarkably high stability (>2000þinspaceh) and regenerability over consecutive reaction-regeneration cycles.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Gao2025,

title = {Spin effects in regulating the adsorption characteristics of metal ions},

author = {Cunyuan Gao and Shiyu Zhen and Yutong Wang and Lingwei Wang and Yang Cao and Jinhua Zhan and Liang Zhang and Bin Cai},

doi = {10.1039/d4sc06477a},

issn = {2041-6539},

year  = {2025},

date = {2025-00-00},

urldate = {2025-00-00},

journal = {Chem. Sci.},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {<jats:p>Spin-state modulation in ZnCo<jats:sub>2</jats:sub>O<jats:sub>4</jats:sub> spinel oxides through calcination-induced lattice distortion enhances metal ion sensing performance, with a direct correlation between the Co<jats:sup>3+</jats:sup> spin state and electrochemical behavior.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Sun2024,

title = {Grain Boundary-Derived Local Amorphization Enhances Acidic OER},

author = {Mingze Sun and Helai Huang and Xiangfu Niu and Shuyan Gong and Zhengwen Li and Jinjie Fang and Xiang Liu and Yanjun Chen and Haohong Duan and Zhongbin Zhuang and Satoshi Nagao and Yuki Aoki and Liang Zhang and Zhiqiang Niu},

url = {https://doi.org/10.1021/acscatal.4c03746},

doi = {10.1021/acscatal.4c03746},

year  = {2024},

date = {2024-10-09},

urldate = {2024-10-09},

journal = {ACS Catalysis},

pages = {15764-15776},

publisher = {American Chemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Sun2024b,

title = {Atomic Printing Strategy Achieves Precise Anchoring of Dual-Copper Atoms on C2N Structure for Efficient CO2 Reduction to Ethylene},

author = {Zhiyi Sun and Xuan Luo and Huishan Shang and Ziding Wang and Liang Zhang and Wenxing Chen},

url = {https://doi.org/10.1002/anie.202405778},

doi = {10.1002/anie.202405778},

issn = {1433-7851},

year  = {2024},

date = {2024-09-09},

urldate = {2024-09-09},

journal = {Angewandte Chemie International Edition},

pages = {e202405778},

publisher = {John Wiley & Sons, Ltd},

abstract = {Isolated metal sites catalysts (IMSCs) play crucial role in electrochemical CO2 reduction, with potential industrial applications. However, tunable synthesis strategies for IMSCs are limited. Herein, we present an atomic printing strategy that draws inspiration from the ancient Chinese 'movable-type printing technology'. Selecting customizable combinations of metal atoms as metal precursors form an extensive binuclear metal library. A series of dual-atom catalysts were prepared by utilizing the edge nitrogen atoms in the C2N cavity as anchoring 'pincers' to capture metal atoms. To prove utility, the dual atom catalyst Cu2-C2N is investigated as electrocatalytic CO2RR catalyst. The synergistic interaction of dual Cu atoms promotes C-C coupling and guarantees FEC2+ (90.8%) and FEC2H4. (71.7%) at -1.10 V vs RHE. DFT calculations revealed the Cu2 site would be subtly flipped during CO2RR for enhancing *CO adsorption and dimerization. We validate that atomic printing strategies are applicable to wide range of metal combinations, representing a significant advancement in the development of IMSCs.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Dou2024,

title = {Isolated Pt Atoms Stabilized by Ga_{2}O_{3} Clusters Confined in ZSM-5 for Nonoxidative Activation of Ethane},

author = {Xiaomeng Dou and Kailang Li and Kun Zhang and Chaofeng Zhu and Debora M. Meira and Yang Song and Peng He and Liang Zhang and Lichen Liu},

doi = {10.1021/jacsau.4c00480},

issn = {2691-3704},

year  = {2024},

date = {2024-08-26},

urldate = {2024-08-26},

journal = {JACS Au},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Miao2024,

title = {A Regenerative Coking‐resistant CO_{2} Hydrogenation Reactor using a Protonic Ceramic Electrolysis Cell with Thin and Robust Fuel Electrode},

author = {Xiaoyun Miao and Jiangyuan Feng and Zhongqin Dai and Xingzhi Zhu and Jianjun Wen and Liang Zhang and Xiaofeng Ye and Yucun Zhou and Zhaoyin Wen},

doi = {10.1002/aenm.202402208},

issn = {1614-6840},

year  = {2024},

date = {2024-07-30},

urldate = {2024-07-30},

journal = {Advanced Energy Materials},

publisher = {Wiley},

abstract = {<jats:title>Abstract</jats:title><jats:p>A CO<jats:sub>2</jats:sub> hydrogenation reactor based on protonic ceramic electrolysis cells (PCECs) is one of the most promising options for the efficient and clean conversion of CO<jats:sub>2</jats:sub>. However, insufficient performance and durability have hindered the practical application of such CO<jats:sub>2</jats:sub> hydrogenation reactors. Here, fabricates a large‐area (≈10 cm<jats:sup>2</jats:sup>) tubular air electrode supported PCEC (AES‐PCEC) and develop a fuel electrode regeneration strategy for efficient and durable CO<jats:sub>2</jats:sub> hydrogenation. The AES‐PCEC demonstrates a CO yield of 2.88 mL min<jats:sup>−1</jats:sup> at 650 °C while maintaining excellent durability for over 1100 h. The high stability of the AES‐PCEC can be attributed to the robust and thin fuel electrode structure as well as the water‐mediated carbon removal regeneration mechanism. Density functional theory calculations have confirmed the regeneration mechanism facilitated by the excellent water hydration and dissociation capability of the BaCe<jats:sub>0.4</jats:sub>Zr<jats:sub>0.4</jats:sub>Y<jats:sub>0.1</jats:sub>Yb<jats:sub>0.1</jats:sub>O<jats:sub>3‐σ.</jats:sub> This work offers a feasible strategy to design high‐performance and durable PCEC‐based CO<jats:sub>2</jats:sub> hydrogenation reactors.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Wang2024,

title = {p-d Orbital Hybridization Induced by Asymmetrical FeSn Dual Atom Sites Promotes the Oxygen Reduction Reaction},

author = {Xiaochen Wang and Ning Zhang and Shuohai Guo and Huishan Shang and Xuan Luo and Zhiyi Sun and Zihao Wei and Yuanting Lei and Lili Zhang and Dan Wang and Yafei Zhao and Fang Zhang and Liang Zhang and Xu Xiang and Wenxing Chen and Bing Zhang},

doi = {10.1021/jacs.4c03576},

issn = {1520-5126},

year  = {2024},

date = {2024-07-25},

urldate = {2024-07-25},

journal = {J. Am. Chem. Soc.},

volume = {146},

number = {31},

pages = {21357--21366},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Li2024,

title = {Accurate first-principles simulation for the response of 2D chemiresistive gas sensors},

author = {Shuwei Li and Liang Zhang},

doi = {10.1038/s41524-024-01329-z},

issn = {2057-3960},

year  = {2024},

date = {2024-06-29},

urldate = {2024-06-29},

journal = {npj Comput Mater},

volume = {10},

number = {1},

publisher = {Springer Science and Business Media LLC},

abstract = {<jats:title>Abstract</jats:title><jats:p>The realm of chemiresistive gas sensors has witnessed a notable surge in interest in two-dimensional (2D) materials. The advancement of high-performance 2D gas sensing materials necessitates a quantitative theoretical method capable of accurately predicting their response. In this context, we present our first-principles framework for calculating the response of 2D materials, incorporating both carrier concentration and mobility. We showcase our method by applying it to prototype NH<jats:sub>3</jats:sub> sensing on 2D MoS<jats:sub>2</jats:sub> and comparing the results with prior experiments in the literature. Our approach offers a thorough solution for carrier concentration, taking into account the electronic structure around the Fermi level. In conjunction with the mobility calculation, this enables us to provide a quantitative prediction of the response profile and limit of detection (LOD), yielding a notably improved alignment with prior experimental findings. Further analysis quantifies the contributions of carrier concentration and mobility to the overall response of 2D MoS<jats:sub>2</jats:sub> to NH<jats:sub>3</jats:sub>. We identify that discrepancies in the charge-transfer-based method primarily stem from overestimating carrier concentrations. Our method opens exciting opportunities to explore carrier mobility-dominated sensing materials, facilitates efficient screening of promising gas sensing materials, and quantitative understanding of the sensing mechanism.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Liu2024,

title = {Atomically Resolved Transition Pathways of Iron Redox},

author = {Xiaozhi Liu and Yue Pan and Jianxiong Zhao and Yuhan Wang and Mengshu Ge and Lixiang Qian and Liang Zhang and Lin Gu and Dan Zhou and Dong Su},

doi = {10.1021/jacs.4c05309},

issn = {1520-5126},

year  = {2024},

date = {2024-06-12},

urldate = {2024-06-12},

journal = {J. Am. Chem. Soc.},

volume = {146},

number = {25},

pages = {17487--17494},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{D4EE01309C,

title = {Precisely Constructing Charge-Asymmetric Dual-Atom Fe Sites Supported on Hollow Porous Carbon Spheres for Efficient Oxygen Reduction},

author = {Li, Yaqiong and Luo, Xuan and Zhang, Fang and Sun, Zhiyi and Wei, Zihao and Deng, Ziwei and Zhan, Ziheng and Zhao, Chaofeng and Sun, Qi and Zhang, Liang and Chen, Wenxing and Li, Sheng-Hua and Pang, Si-Ping},

doi = {10.1039/D4EE01309C},

issn = {1754-5692},

year  = {2024},

date = {2024-05-30},

urldate = {2024-05-30},

journal = {Energy & Environmental Science},

volume = {17},

issue = {13},

pages = {4646-4657},

abstract = {The transition group metal catalysts showing atomic dispersion are on the rise as affordable electrocatalysts for oxygen reduction reaction (ORR) in fuel cell batteries, but their activity in acidic media remains constrained. In this work, we present a new catalyst (Fe2-S1N5/SNC) featuring for the ORR. The active site of catalysis composed of two charge-asymmetric iron atoms can regulate the adsorption energy of intermediate species (OH*) in the ORR reaction, thereby enhancing the kinetics of the ORR reaction. Furthermore, the use of hollow porous carbon spheres as the support for the catalysis enhances substance transport during the ORR reaction. The Fe2-S1N5/SNC exhibits remarkable electrochemical activity in ORR, displaying a remarkably high half-wave potential of 0.829 V vs. RHE, and it also demonstrates impressive stability, as the half-wave potential only decreases by 26 mV after 5000 cycles in a 0.1 M HClO4 solution. Therefore, this study offers valuable insights into the low-cost metal catalysts design for ORR, specifically the precise construction of active sites.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Dou1929b,

title = {Regioselective hydroformylation with subnanometre Rh clusters in MFI zeolite},

author = {Xiaomeng Dou and Tao Yan and Lixiang Qian and Huaming Hou and Miguel Lopez-Haro and Carlo Marini and Giovanni Agostini and Debora M Meira and Xiangjie Zhang and Liang Zhang and Zhi Cao and Lichen Liu},

url = {https://zhanglab-thu.com/wp-content/uploads/2024/05/s41929-024-01155-y-3.pdf},

doi = {10.1038/s41929-024-01155-y},

issn = {2520-1158},

year  = {2024},

date = {2024-05-15},

urldate = {2024-05-15},

journal = {Nature Catalysis},

volume = {7},

issue = {6},

pages = {666-677},

abstract = {Achieving the regioselective hydroformylation of linear α-olefins to linear aldehydes using solid catalysts with regioselectivities comparable to the corresponding homogeneous process is a great challenge in the chemical industry. Despite the tremendous efforts devoted to this research topic, most of the reported heterogeneous metal catalysts still give considerably lower regioselectivities than well-established homogeneous metal catalysts. Here we show the design of efficient Rh-zeolite catalysts, in which subnanometre Rh clusters are selectively confined in the sinusoidal ten-membered-ring channels of MFI zeolite, for the hydroformylation of long-chain linear α-olefins (C 6-C 12) into linear aldehydes with very high linear-to-branched aldehyde ratios (up to 400). The exceptional catalytic performances result from the involvement of the MFI zeolite framework as a rigid solid ligand that accommodates subnanometre Rh clusters in the sinusoidal channels of the MFI zeolite. Transition-metal-catalysed hydroformylation represents a premier route for the conversion of olefins into broadly applicable aldehydes and constitutes one of the largest homogeneous catalytic processes in the chemical industry (Fig. 1a) 1-3. Tremendous efforts have been devoted to the development of catalysts with high linear-to-branched (l/b) ratios of aldehydes because linear aldehydes and the derived alcohols are more desirable than the branched isomers in downstream processes (Fig. 1b) 4-7. Issues of unavoidable catalyst degradation , the necessary use of excessive/expensive ligands and catalyst separation/recycling impede further upgrading of the process and limit the adoption of olefins from different feedstock streams. In comparison with their homogeneous counterparts, heterogeneous catalysts are advantageous in terms of their separation/ recycling and their feasibility for implementation in continuous processes. Enduring efforts have been made to develop heterogeneous hydroformylation catalysts through multiple approaches (Fig. 1c) 8-15. However, none of these strategies can meet the high regioselectivity of the related homogeneous catalysts 16-19. To overcome the abovementioned limitations, we sought to investigate subnanometre Rh clusters confined in zeolites as tunable catalysts for olefin hydroformylation reactions, as the crystalline micropo-rous channels/cavities can not only accommodate the Rh sites with high structural uniformity but also provide a well-defined coordination environment for the Rh sites to constrain the transition states of the hydroformylation reaction for the selective production of linear aldehydes.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Chen2024,

title = {Nickel-iron in the second coordination shell boost single-atomic-site iridium catalysts for high-performance urea electrooxidation},

author = {Xiaoyu Chen and Jiawei Wan and Jing Chai and Liang Zhang and Fang Zhang and Qinghua Zhang and Lin Gu and Lirong Zheng and Ranbo Yu},

doi = {10.1007/s12274-023-6388-1},

issn = {1998-0000},

year  = {2024},

date = {2024-05-00},

urldate = {2024-05-00},

journal = {Nano Res.},

volume = {17},

number = {5},

pages = {3919--3926},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Wang2024b,

title = {Structural engineering of Pt-based intermetallic catalysts},

author = {Yuhan Wang and Xincheng Lei and Jianxiong Zhao and Xiaozhi Liu and Liang Zhang and Dong Su},

doi = {10.1557/s43578-024-01329-1},

issn = {2044-5326},

year  = {2024},

date = {2024-04-02},

urldate = {2024-04-02},

journal = {Journal of Materials Research},

volume = {39},

number = {9},

pages = {1325--1343},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{pmid38682925,

title = {Enhancing Surface Strain of Intermetallic Fuel Cell Catalysts by Composition-Induced Phase Transition},

author = {RuYang Shao and Xiangfu Niu and XiaoChu Xu and Zhen-Hua Zhou and Shengqi Chu and Lei Tong and Liang Zhang and HaiWei Liang},

doi = {10.1021/acs.nanolett.4c00898},

issn = {1530-6992},

year  = {2024},

date = {2024-04-01},

urldate = {2024-04-01},

journal = {Nano Lett},

volume = {24},

issue = {18},

pages = { 5578–5584},

abstract = {The lattice parameter of platinum-based intermetallic compounds (IMCs), which correlates with the intrinsic activity of the oxygen reduction reaction (ORR), can be modulated by crystal phase engineering. However, the controlled preparation of IMCs with unconventional crystal structures remains highly challenging. Here, we demonstrate the synthesis of carbon-supported PtCu-based IMC catalysts with an unconventional L1 structure by a composition-regulated strategy. Experiment and machine learning reveal that the thermodynamically favorable structure changes from L1 to L1 when slight Cu atoms are substituted with Co. Benefiting from crystal-phase-induced strain enhancement, the prepared L1-type PtCuCo catalyst exhibits much-enhanced mass and specific activities of 1.82 A mg and 3.27 mA cm, which are 1.91 and 1.73 times higher than those of the L1-type PtCu catalyst, respectively. Our work highlights the important role of crystal phase in determining the surface strain of IMCs, and opens a promising avenue for the rational preparation of IMCs with different crystal phases by doping.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Enhancing H2O2 Electrosynthesis at Industrial-Relevant Current in Acidic Media on Diatomic Cobalt Sites},

author = {Huang, Helai and Sun, Mingze and Li, Shuwei and Zhang, Shengbo and Lee, Yiyang and Li, Zhengwen and Fang, Jinjie and Chen, Chengjin and Zhang, Yu-Xiao and Wu, Yanfen and Che, Yizhen and Qian, Shuairen and Zhu, Wei and Tang, Cheng and Zhuang, Zhongbin and Zhang, Liang and Niu, Zhiqiang},

doi = {10.1021/jacs.4c02031},

issn = {0002-7863},

year  = {2024},

date = {2024-03-20},

journal = {Journal of the American Chemical Society},

volume = {146},

issue = {13},

pages = {9434-9443},

abstract = {Electrocatalytic synthesis of hydrogen peroxide (H2O2) in acidic media is an efficient and eco-friendly approach to produce inherently stable H2O2, but limited by the lack of selective and stable catalysts under industrial-relevant current densities. Herein, we report a diatomic cobalt catalyst for two-electron oxygen reduction to efficiently produce H2O2 at 50–400 mA cm–2 in acid. Electrode kinetics study shows a >95% selectivity for two-electron oxygen reduction on the diatomic cobalt sites. In a flow cell device, a record-high production rate of 11.72 mol gcat–1 h–1 and exceptional long-term stability (100 h) are realized under high current densities. In situ spectroscopic studies and theoretical calculations reveal that introducing a second metal into the coordination sphere of the cobalt site can optimize the binding strength of key H2O2 intermediates due to the downshifted d-band center of cobalt. We also demonstrate the feasibility of processing municipal plastic wastes through decentralized H2O2 production.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{D4EE00134F,

title = {An asymmetrically coordinated ZnCoFe hetero-trimetallic atom catalyst enhances the electrocatalytic oxygen reaction},

author = {Changli Chen and Jing Chai and Mengru Sun and Tianqi Guo and Jie Lin and Yurong Zhou and Zhiyi Sun and Fang Zhang and Liang Zhang and Wenxing Chen and Yujing Li},

url = {http://dx.doi.org/10.1039/D4EE00134F},

doi = {10.1039/D4EE00134F},

issn = {1754-5692},

year  = {2024},

date = {2024-02-15},

urldate = {2024-02-15},

journal = {Energy & Environmental Science},

volume = {17},

issue = {6},

pages = {2298-2308},

publisher = {The Royal Society of Chemistry},

abstract = {Synthesizing heterometal atomic sites with asymmetric coordination structures is of great significance for improving the electrocatalytic performance of atomically dispersed catalysts, yet it is also a challenge. Herein, an unusual ZnCoFe hetero-trimetallic atom site is elaborately developed with the nitrogen-coordinated Co and Zn atoms adjacent to the sulfur/nitrogen dual-coordinated Fe atoms (ZnN3CoN3FeN2S) anchored in sulfur/nitrogen-doped carbon via a simple two-step wet chemistry strategy based on metal-organic framework (MOF) and post-coordination process. The ZnCoFe-TAC/SNC shows the smallest ∆E of 0.676 V, indicating an outstanding bifunctional catalytic activity. Further, the ZnCoFe-TAC/SNC-based Zn-air battery displays high peak power density (304 mW cm-2) and specific capacity (760 mAh g-1). The in-situ XAS results show that Co is the main active site, and Fe is a co-catalytic site. Zn acts as an “electron regulator” to regulate the electron structures around the catalytic sites. Density functional theory (DFT) calculations further reveal the synergetic effect of the interactions among Zn, Co, and Fe metal atoms on the catalytic performance. This work provides a universal insight into the controllable synthesis of trimetallic atom catalysts and a proposal for regulating the performance in energy conversion and catalytic applications.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{SUI2024123251,

title = {Introducing highly polarizable cation in M-N-C type catalysts to boost their oxygen reduction reaction performance},

author = {Rui Sui and Jing Chai and Xuerui Liu and Jiajing Pei and Xuejiang Zhang and Xingdong Wang and Yu Wang and Juncai Dong and Wei Zhu and Wenxing Chen and Liang Zhang and Zhongbin Zhuang},

url = {https://www.sciencedirect.com/science/article/pii/S0926337323008949},

doi = {https://doi.org/10.1016/j.apcatb.2023.123251},

issn = {0926-3373},

year  = {2024},

date = {2024-02-01},

urldate = {2024-02-01},

journal = {Applied Catalysis B: Environmental},

volume = {341},

pages = {123251},

abstract = {The metal-nitrogen-carbon (M-N-C) type oxygen reduction reaction (ORR) catalysts are promising for hydroxide exchange membrane fuel cells, but catalysts with further improved performance are challenging. Here, we report the efficient improvement of the ORR activity of M-N-C catalysts by employing highly polarizable metal cation Ag+. Ag, Fe single atomic sites embedded in concave nitrogen doped carbon (Ag1Fe1/CNC) is successfully synthesized and shows high performance towards ORR, indicating by both the ultra-high half-wave potential of 0.917 V and membrane electrolyte assembly performance of peak power density up to 1.26 W cm−2. The binding energy of the ORR intermediates on the highly polarizable Ag site in Ag1Fe1/CNC was significantly tuned by the adjacent Fe site by more than 0.2 eV, and thus leading to a low theoretical ORR overpotential of only 0.398 V. The employment of the highly polarizable metal cation brings a novel and efficient approach to construct highly active catalysts.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Machine-learning-accelerated design of high-performance platinum intermetallic nanoparticle fuel cell catalysts},

author = {Peng Yin and Xiangfu Niu and Shuo-bin Li and Kai Chen and Xi Zhang and Ming Zuo and Liang Zhang and Hai-Wei Liang},

url = {https://doi.org/10.1038/s41467-023-44674-1},

doi = {10.1038/s41467-023-44674-1},

issn = {2041-1723},

year  = {2024},

date = {2024-01-10},

urldate = {2024-01-10},

journal = {Nature Communications},

volume = {15},

issue = {1},

pages = {415},

abstract = {Carbon supported PtCo intermetallic alloys are known to be one of the most promising candidates as low-platinum oxygen reduction reaction electrocatalysts for proton-exchange-membrane fuel cells. Nevertheless, the intrinsic trade-off between particle size and ordering degree of PtCo makes it challenging to simultaneously achieve a high specific activity and a large active surface area. Here, by machine-learning-accelerated screenings from the immense configuration space, we are able to statistically quantify the impact of chemical ordering on thermodynamic stability. We find that introducing of Cu/Ni into PtCo can provide additional stabilization energy by inducing Co-Cu/Ni disorder, thus facilitating the ordering process and achieveing an improved tradeoff between specific activity and active surface area. Guided by the theoretical prediction, the small sized and highly ordered ternary Pt2CoCu and Pt2CoNi catalysts are experimentally prepared, showing a large electrochemically active surface area of ~90 m2 gPt‒1 and a high specific activity of ~3.5 mA cm‒2.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{pmid37909679,

title = {Symmetry-Breaking -Block Antimony Single Atoms Trigger N-Bridged Titanium Sites for Electrocatalytic Nitrogen Reduction with High Efficiency},

author = {Hongfei Gu and Jiani Li and Xiangfu Niu and Jie Lin and Li-Wei Chen and Zedong Zhang and Ziqian Shi and Zhiyi Sun and Qingqing Liu and Peng Zhang and Wensheng Yan and Yu Wang and Liang Zhang and Pengfei Li and Xinyuan Li and Dingsheng Wang and Penggang Yin and Wenxing Chen},

doi = {10.1021/acsnano.3c07857},

issn = {1936-086X},

year  = {2023},

date = {2023-11-01},

urldate = {2023-11-01},

journal = {ACS Nano},

abstract = {The electrochemical nitrogen reduction reaction (eNRR) under mild conditions emerges as a promising approach to produce ammonia (NH) compared to the typical Haber-Bosch process. Herein, we design an asymmetrically coordinated -block antimony single-atom catalyst immobilized on nitrogen-doped TiCT (Sb SA/N-TiCT) for eNRR, which exhibits ultrahigh NH yield (108.3 μg h mg) and excellent Faradaic efficiency (41.2%) at -0.3 V vs RHE. Complementary  spectroscopies with theoretical calculations reveal that the nitrogen-bridged two titanium atoms triggered by an adjacent asymmetrical Sb-NC moiety act as the active sites for facilitating the protonation of the rate-determining step from *N to *NH and the kinetic conversion of key intermediates during eNRR. Moreover, the introduction of Sb-NC promotes the formation of oxygen vacancies to expose more titanium sites. This work presents a strategy for single-atom-decorated ultrathin two-dimensional materials with the aim of simultaneously enhancing NH yield and Faradaic efficiency for electrocatalytic nitrogen reduction.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1126/sciadv.adh3412,

title = {Extreme Long-Lifetime Self-Assembled Monolayer for Air-Stable Molecular Junctions},

author = {Ningyue Chen and Shuwei Li and Peng Zhao and Ran Liu and Yu Xie and Jin-Liang Lin and Christian A. Nijhuis and Bingqian Xu and Liang Zhang and Huaping Xu and Yuan Li},

url = {https://doi.org/10.1126/sciadv.adh3412},

doi = {10.1126/sciadv.adh3412},

year  = {2023},

date = {2023-08-18},

urldate = {2023-08-18},

journal = {Science Advances},

volume = {9},

issue = {42},

pages = {eadh3412},

abstract = {The molecular electronic devices based on self-assembled monolayer (SAM) on metal surfaces demonstrate novel electronic functions for device minimization yet are unable to realize in practical applications, due to their instability against oxidation of the sulfur-metal bond. This paper describes an alternative to the thiolate anchoring group to form stable SAMs on gold by selenides anchoring group. Because of the formation of strong selenium-gold bonds, these stable SAMs allow us to incorporate them in molecular tunnel junctions to yield extremely stable junctions for over 200 days. A detailed structural characterization supported by spectroscopy and first-principles modeling shows that the oxidation process is much slower with the selenium-gold bond than the sulfur-gold bond, and the selenium-gold bond is strong enough to avoid bond breaking even when it is eventually oxidized. This proof of concept demonstrates that the extraordinarily stable SAMs derived from selenides are useful for long-lived molecular electronic devices and can possibly become important in many air-stable applications involving SAMs. The air stability of molecular junctions is improved for more than 200 days by changing anchoring groups from thiols to selenides.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}