It’s possible that I shall make an ass of myself. But in that case one can always get out of it with a little dialectic. I have, of course, so worded my proposition as to be right either way (K.Marx, Letter to F.Engels on the Indian Mutiny)
Thursday, July 16, 2026
Artificial intelligence and quantum chemistry unveil next-generation "dual-modulated" catalysts for fuel cells
(a) Modification strategies for Fe–N–C catalyst via in-plane doping and axial coordination, showing 13 candidate elements for substitutional doping or axial coordination; (b) schematic illustration of the workflow used for the stability and ORR activity analysis of Fe–N–C catalysts under doping and axial coordination modifications.
Fuel cells act as highly sustainable energy conversion devices that exhibit tremendous potential for the global transition toward clean energy systems. However, their widespread deployment is currently limited by the sluggish kinetics of the oxygen reduction reaction (ORR) at the cathode. While platinum-based (Pt/C) materials are highly efficient at accelerating the ORR, their high cost and susceptibility to poisoning severely limit large-scale commercial utilization.
To overcome these barriers, a collaborative research team from Fuzhou University, Qingyuan Innovation Laboratory, and the University of Science and Technology of China has published a groundbreaking study in ENGINEERING Energy. The researchers utilized an innovative combination of density functional theory (DFT) and machine learning (ML) to systematically investigate Fe-N-C single-atom catalysts, which serve as earth-abundant, highly promising alternatives to traditional platinum-based catalysts.
Historically, identifying optimal modification strategies to enhance the activity and stability of Fe-N-C catalysts through traditional trial-and-error procedures has been immensely challenging due to the vast combinatorial space of possible heteroatom types and doping sites. By creating 158 modified Fe-N-C catalyst models, the team thoroughly explored a "dual modulation" strategy that incorporates both in-plane heteroatom doping and axial coordination decoration.
This research successfully establishes a unified mechanistic and data-driven framework that will significantly accelerate the design of high-performance electrocatalysts.
Key Research Highlights and Findings:
Axial ligands significantly outperform in-plane dopants: The study reveals that attaching axial ligands above the Fe-N-C plane has a far more profound influence on ORR performance than substituting atoms within the carbon plane.
Electronic modulation mechanism: Axial ligands primarily optimize catalyst performance by modulating the Fe dz2 orbital, which extracts electron density and effectively weakens the adsorption of *OH intermediates on the Fe center.
Machine learning accelerates discovery: By training Random Forest ML models, the team extracted interpretable descriptors. For catalyst stability, the electron affinity and atomic radius of axial heteroatoms emerged as the most critical factors; for ORR activity, the p-electron count and electronegativity of axial ligands played dominant roles.
Prediction of novel, high-activity catalysts: Using their validated ML models, the researchers successfully screened from 864 designed structures and identified new dual-modified Fe-N-C candidates that exhibit higher ORR activity than the pristine model.
Fluorine as the ultimate axial ligand: The incorporation of axial F on the Fe center was proven to effectively tune ORR energetics due to its high electronegativity and compact atomic radius. Notably, six novel high-performance candidates (FeNC-O(4)-F, FeNC-N(4)-F, FeNC-P(2)-F, FeNC-P(4)-F, FeNC-S(2)-F, and FeNC-O(2)-F) which share axial fluorine coordination paired with distinct in-plane dopants were successfully identified and validated via DFT calculations.
This synergistic application of computational chemistry and artificial intelligence precisely unravels the complex interactions within dual-modified single-atom catalysts, paving the way for the development of cheaper, more efficient hydrogen fuel cells.
Cite this article: Yang, Z., Wu, Q., Zhang, H. et al. Dual modulation of Fe–N–C catalysts via axial and in-plane heteroatoms for oxygen reduction: A combined DFT and machine learning study.ENG. Energy 20, 10740 (2026). https://doi.org/10.1007/s11708-026-1074-0
WashU Medicine researchers show in mice that their technique to designing medications, in which modular components of anti-cancer drugs are administered separately and assembled in the body using what's known as click chemistry, is more effective than standard treatments at targeting and shrinking tumors. Shown is a drug they designed, labeled in pink and green, bound to pancreatic cancer cells from mice.
Modern anticancer medications that combine tumor-fighting drugs with proteins that specifically target cancer cells are a relatively new class of drug, often given to patients for whom standard chemotherapy has not worked. The drugs are precise, but can attack only one kind of target in the cancer cell at a time. This limits their effectiveness against tumors containing multiple types of targets, which becomes more likely as a cancer progresses or as tumors become resistant to conventional therapies.
Researchers at Washington University School of Medicine in St. Louis have shown in mice that it is possible to increase the potential effectiveness of these drugs, which are known as antibody-drug conjugates. By modifying such drugs already approved by the U.S Food and Drug Administration so that they self-assemble in the body and attack more than one cancer target, the researchers dramatically improved the effectiveness of these medications.
The study was published July 15 in Nature.
“We’ve shown that when two cancer-targeting antibodies bind together inside the body, they accumulate at the tumor more effectively and improve treatment response,” said PatrÃcia M. Ribeiro Pereira, PhD, an assistant professor of radiology at WashU Medicine Mallinckrodt Institute of Radiology and a research member of Siteman Cancer Center, based at Barnes-Jewish Hospital and WashU Medicine.
“There is a lot of excitement here because we have shown that it isn’t necessary to create a whole new drug platform for each therapeutic target,” added Ribeiro Pereira. “We can repurpose antibodies that already exist to improve treatments.”
Two drugs in one
In recent years, antibody-drug conjugates have been transforming cancer care, with 15 such drugs approved since 2011 for leukemia and lung, cervical and breast cancer, among others.
The medications combine three components, each with a specialized role. One is the cytotoxic drug that kills a cancer cell when directed to the correct cell. Another is the antibody protein that binds to receptors unique to cancer cells, so that the drug acts specifically within tumors and does not attack healthy tissue. The third is a linking molecule that connects the other two components.
Because each drug can be attached to only one antibody partner, these conjugates are highly specific and attack only cells containing the appropriate receptors. This makes them very effective in relatively homogeneous tumors, but their long-term effectiveness against more complex tumors with a diversity of cell types is limited.
Ribeiro Pereira and her team developed an approach to overcome these limitations using what’s known as click chemistry, a technique that enables adaptable connector molecules to click into a variety of other compounds to form interchangeable molecular structures in a modular way. They created a self-assembling drug apparatus that could tack on a second antibody if needed, thereby doubling the receptor types it could bind to in a tumor.
Both antibodies used in this study are FDA-approved for cancer therapies and target receptors that control tumor growth. One antibody binds to the EGFR receptor; the second, to the HER2 receptor. Another form of the treatment allows two different types of HER2 antibody to bind to different parts of the same receptor, which helps them work together more effectively.
In mice modeling pancreatic, gastric or breast cancer tumors containing cells that expressed EGFR receptors and other cells that expressed HER2 receptors, Ribeiro Pereira’s team first administered an antibody targeting either EGFR or an antibody that binds to a particular portion of the HER2 receptor. The antibodies had all been engineered with one-half of a specialized “click” molecule.
About a day later, the team administered a second type of the HER2 antibody, that binds to a different portion of that receptor, with a drug conjugate and that also carried the complementary click partner. Once in the body, the two antibodies then selectively snapped together. Depending on the approach, the HER2 receptor could be attacked twice as effectively, or both HER2 and EGRF could be targeted at the same time. Both approaches gave the tumor a one-two punch of antibody-drug conjugate — and it made the treatment far more effective than the FDA-approved versions.
Radioactive tags developed by Ribeiro Pereira’s colleagues at WashU Medicine enabled the team to visualize how much drug bound to tumor cells. Ribeiro Pereira and her team found that tumor cells took up much higher amounts of the modified antibody-drug conjugates than is typical for the antibody-drug conjugates that they were derived from, possibly because the click chemistry promotes clustering of antibodies on the cancer cell surface, which enhances internalization by the cell.
Tumors treated with the new form of the drugs resulted in significantly improved survival: as much as 90% of the animals survived 120 days after treatment in the pancreatic model, where animals treated with standard antibody-drug conjugates survived less than 80 days on average. The team also was able to optimize the technique to reduce off-target accumulation of the drug in the liver.
While this study tested the drug in pancreatic, gastric and breast cancer models, Ribeiro Pereira said the modified antibody-drug conjugates have the potential to treat many different tumor types and possibly many other diseases, including some that are currently very difficult to treat with conventional medicine. The linking molecules used in this study only take one to three days to manufacture and allow for greater flexibility when creating precision medicines for individual patients because of the versatile click chemistry approach.
“We’re trying to optimize this tool to help antibodies reach tumors that are normally very difficult to treat, such as brain tumors,” Ribeiro Pereira said. “It’s exciting, because the drug development process doesn’t need to start from the beginning — we can use drugs that are already FDA-approved, which could help bring improved treatments to the clinic more quickly. At the same time, the approach is flexible enough to be adapted to new cancer targets as we learn more about what drives treatment resistance.”
Simó C, Vanover AC, Albanus RD, Panikar SS, Shmuel S, Benton A, Giraldo-Guzman J, Luna JM, Xu Y, Berry N-K, Keltee N, Liu J, Dehdashti F, Pereira PMR. Modular in vivo antibody-ADC click to reverse drug resistance in tumors. Nature. July 15. DOI: 10.1038/s41586-026-10789-w
Research reported in this publication was supported by the National Cancer Institute of the National Institutes of Health (R37CA276498 and R21CA291680), internal funds provided by the Mallinckrodt Institute of Radiology, and the American Cancer Society (IRG-21–133–64–03) and the Breast Cancer Alliance. Further support came from the Alvin J. Siteman Cancer Center through The Foundation for Barnes-Jewish Hospital and the National Cancer Institute (P30 CA091842). The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health. Other support came from the W. M. Keck Foundation and the American Cancer Society Award (PF-25-1515996-01-PFCDET), National Institutes of Health (K99AG086583), a Gates Sr. Alzheimer’s Disease Research Fellowship from the Alzheimer’s Disease Data Initiative, the National Cancer Institute of the National Institute of Health under Award Number K22CA282357. The Preclinical Imaging Facility was supported by NIH/NCI Siteman Cancer Center (SCC) Support Grant P30CA091842, NIH instrumentation grants S10OD018515 and S10OD030403, and internal funds provided by the Mallinckrodt Institute of Radiology. TEM and confocal experiments were supported by the Washington University School of Medicine, The Children’s Discovery Institute of Washington University, and St. Louis Children’s Hospital (CDI-CORE-2015-505 and CDI-CORE-2019-813) and the Foundation for Barnes-Jewish Hospital (3770 and 4642). The content is solely the responsibility of the authors and does not necessarily represent the official views of the NIH.
About WashU Medicine
WashU Medicine is a global leader in academic medicine, including biomedical research, patient care and educational programs with 3,100 faculty. Its National Institutes of Health (NIH) research funding portfolio is the second largest among U.S. medical schools and has grown 78% since 2016. Together with institutional investment, WashU Medicine commits over $1.6 billion annually to basic and clinical research innovation and training. Its faculty practice is consistently among the top five in the country, with more than 2,550 faculty physicians practicing at 200 locations. WashU Medicine physicians exclusively staff Barnes-Jewish and St. Louis Children’s hospitals — the academic hospitals of BJC HealthCare — and Siteman Cancer Center, a partnership between BJC HealthCare and WashU Medicine and the only National Cancer Institute-designated comprehensive cancer center in Missouri and southern Illinois. WashU Medicine physicians also treat patients at BJC’s community hospitals in our region. With a storied history in MD/PhD training, WashU Medicine recently dedicated $100 million to scholarships and curriculum renewal for its medical students, and is home to top-notch training programs in every medical subspecialty as well as physical therapy, occupational therapy, and audiology and communications sciences.
Basic structure of the superionic conductor identified in this study: Host particles form a stable crystalline framework through strong steric repulsion. Carrier particles, on the other hand, exist at low density in the interstitial spaces between the host particles. Owing to weak long-range interactions (dashed lines), they form a crystalline structure at low temperatures. As the temperature increases, however, we found that the carrier particles melt prior to the host particles while the host crystalline framework remains intact; this process is known as sublattice melting.
Osaka, Japan - A research team led by the University of Osaka, working with The National Institute of Advanced Industrial Science and Technology (AIST), RIKEN, and the Institute of Science Tokyo has uncovered a fundamental mechanism behind superionic conduction, in which ions move rapidly through a solid while its crystalline framework remains intact. Using a simple physical model, the researchers connected “sublattice melting” with cooperative and spatially heterogeneous ion transport. The findings offer a unified explanation for superionic conduction and could help guide the design of next-generation solid-state batteries.
Superionic conductors are solid materials in which certain ions move almost as freely as they do in a liquid, making them attractive for solid-state batteries. They have traditionally been studied on a material-by-material basis since real materials often possess complex crystal structures and chemical compositions. This has made it difficult to identify the essential physical mechanism underlying superionic conduction, independent of any single material’s chemistry.
The team constructed a chemically neutral model containing a rigid lattice of host particles and smaller mobile carrier particles. It retained only the interactions considered essential for superionic conduction: strong, short-range repulsion that stabilizes the host framework and softer, longer-range interactions between carriers.
As the temperature increased, the carriers lost their ordered arrangement and began moving like a liquid while the host lattice remained crystalline. This selective loss of order is known as sublattice melting. Near the transition, carriers did not simply hop independently between fixed sites. Instead, they moved cooperatively in spatially heterogeneous, string-like patterns.
The researchers also found that increasingly anharmonic or non-spring-like lattice vibrations softened the carriers’ local environment and promoted collective motion. Adjusting particle density shifted the onset of sublattice melting, while simulations using a three-dimensional model of silver iodide reproduced similar transport regimes.
Because the model captures the essential physics without relying on any specific chemistry, its conclusions apply broadly across many materials. The findings are expected to provide design principles for next-generation solid-state battery and energy-conversion materials with high ionic conductivity, contributing to more efficient materials development.
“Superionic conduction has long been difficult to understand because of the complexity of real materials,” says senior author Takeshi Kawasaki. “By deliberately starting from a simple model, we identified broadly applicable physics that could guide the design of new ion-conducting materials.”
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The article, “Probing Anharmonic and Heterogeneous Carrier Dynamics Across Sublattice Melting in a Minimal Model Superionic Conductor
The University of Osaka was founded in 1931 as one of the seven imperial universities of Japan and is now one of Japan's leading comprehensive universities with a broad disciplinary spectrum. This strength is coupled with a singular drive for innovation that extends throughout the scientific process, from fundamental research to the creation of applied technology with positive economic impacts. Its commitment to innovation has been recognized in Japan and around the world. Now, The University of Osaka is leveraging its role as a Designated National University Corporation selected by the Ministry of Education, Culture, Sports, Science and Technology to contribute to innovation for human welfare, sustainable development of society, and social transformation.
Probing Anharmonic and Heterogeneous Carrier Dynamics Across Sublattice Melting in a Minimal Model Superionic Conductor
Article Publication Date
17-Jul-2026
The trajectories of carrier particles in the superionic conducting regime in our model:The colors of the trajectory distinguish individual particles. The carrier particles move in a liquid-like manner through the interstitial spaces between the host particles forming the crystalline framework, clearly demonstrating their rapid transport.
Credit
Takeshi Kawasaki
New ammonia post-injection strategy cuts engine NOx emissions by 14.4%
Credit: Rui Yang, Zining Yu, Jianan Li, Zongyu Yue, Hu Wang, Leilei Xu, Xue-Song Bai & Mingfa Yao.
Researchers from Tianjin University and Lund University have developed a pioneering in-cylinder active reduction strategy to combat the high NOx emissions that have long hindered the adoption of ammonia-fueled internal combustion engines (ICEs). By utilizing an ammonia post-injection (API) technique, the research team successfully reduced NOx emissions by 14.4% without compromising combustion efficiency.
Ammonia is widely recognized as a promising carbon-free fuel for the transportation and energy sectors. However, its fuel-bound nitrogen content leads to significant NOx emissions during combustion, posing a major challenge for meeting increasingly stringent environmental regulations, such as the Euro 7 standard.
In the study published in ENGINEERING Energy, the researchers demonstrated that ammonia can serve a dual purpose: as a fuel and as an agent for Selective Non-Catalytic Reduction (SNCR)—a chemical process that breaks down NOx into harmless nitrogen.
Key Research Highlights:
Innovative NOx Control: The study reveals the NOx evolution and reduction mechanisms induced by ammonia post-injection, providing a robust theoretical and experimental basis for in-cylinder emission control.
Mechanistic Insights: Detailed chemical kinetics analysis identifies that NH2 radicals play the overwhelmingly dominant role in reducing both NO and NO2 within the combustion chamber.
Effective Emission Reduction: Engine experiments confirmed that by appropriately delaying the post-injection timing, a 14.4% reduction in NOx emissions was achieved while maintaining high combustion efficiency.
Reaction Pathways: The study elucidates the SNCR reaction pathways, showing that NO is primarily reduced to N2 via three distinct pathways involving NH and NH2 radicals.
The researchers utilized a high-precision Computational Fluid Dynamics (CFD) model to visualize the combustion process. Their simulations showed that post-injected ammonia efficiently reacts with existing NOx in the cylinder. While the strategy effectively cuts NOx, the team also observed trade-offs, including increased N2O (a potent greenhouse gas) and unburned NH3 emissions when the post-injection timing was excessively delayed.
"This study provides an innovative method for reducing NOx emissions from ammonia combustion," the authors noted. "Combined with the inherent low NOx emission characteristics of ammonia diffusion combustion, this approach holds great promise for achieving effective NOx emission control in future ammonia-fueled engines".
The team emphasizes that while the API strategy is highly effective, further optimization of combustion chamber geometry and ammonia injection hardware will be critical for practical, large-scale industrial application.
Cite this article: Yang, R., Yu, Z., Li, J. et al. In-cylinder NOx active reduction via ammonia post-injection in ammonia direct-injection engines. ENGINEERING Energy 20, 10798 (2026). https://doi.org/10.1007/s11708-026-1079-8
