Dataset Information

Interpretable design of Ir-free trimetallic electrocatalysts for ammonia oxidation with graph neural networks.

ABSTRACT: The electrochemical ammonia oxidation to dinitrogen as a means for energy and environmental applications is a key technology toward the realization of a sustainable nitrogen cycle. The state-of-the-art metal catalysts including Pt and its bimetallics with Ir show promising activity, albeit suffering from high overpotentials for appreciable current densities and the soaring price of precious metals. Herein, the immense design space of ternary Pt alloy nanostructures is explored by graph neural networks trained on ab initio data for concurrently predicting site reactivity, surface stability, and catalyst synthesizability descriptors. Among a few Ir-free candidates that emerge from the active learning workflow, Pt₃Ru-M (M: Fe, Co, or Ni) alloys were successfully synthesized and experimentally verified to be more active toward ammonia oxidation than Pt, Pt₃Ir, and Pt₃Ru. More importantly, feature attribution analyses using the machine-learned representation of site motifs provide fundamental insights into chemical bonding at metal surfaces and shed light on design strategies for high-performance catalytic systems beyond the d-band center metric of binding sites.

SUBMITTER: Pillai HS

PROVIDER: S-EPMC9922329 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature

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Interpretable design of Ir-free trimetallic electrocatalysts for ammonia oxidation with graph neural networks.

Pillai Hemanth Somarajan HS Li Yi Y Wang Shih-Han SH Omidvar Noushin N Mu Qingmin Q Achenie Luke E K LEK Abild-Pedersen Frank F Yang Juan J Wu Gang G Xin Hongliang H

Nature communications 20230211 1

The electrochemical ammonia oxidation to dinitrogen as a means for energy and environmental applications is a key technology toward the realization of a sustainable nitrogen cycle. The state-of-the-art metal catalysts including Pt and its bimetallics with Ir show promising activity, albeit suffering from high overpotentials for appreciable current densities and the soaring price of precious metals. Herein, the immense design space of ternary Pt alloy nanostructures is explored by graph neural ne ...[more]

PMID: 36774355

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Project description:Schizophrenia (SCZ) is a chronic and serious mental disorder with a high mortality rate. At present, there is a lack of objective, cost-effective and widely disseminated diagnosis tools to address this mental health crisis globally. Clinical electroencephalogram (EEG) is a noninvasive technique to measure brain activity with high temporal resolution, and accumulating evidence demonstrates that clinical EEG is capable of capturing abnormal SCZ neuropathology. Although EEG-based automated diagnostic tools have obtained impressive performance on individual datasets, the transportability of potential EEG biomarkers in cross-site real-world application is still an open question. To address the challenges of small sample sizes and population heterogeneity, we develop an advanced interpretable deep learning model using multimodal clinical EEG features and demographic information as inputs to graph neural networks, and further propose different transfer learning strategies to adapt to different clinical scenarios. Taking the disease discrimination of health control (HC) and SCZ with 1030 participants as a use case, our model is trained on a small clinical dataset (N = 188, Chinese) and enhanced using a large-scale public dataset (N = 508, American) of adult participants. Cross-site validation from an independent dataset of adult participants (N = 157, Chinese) produced stable performance, with AUCs of 0.793-0.852 and accuracies of 0.786-0.858 for different SCZ prevalence, respectively. In addition, cross-site validation from another dataset of adolescent boys (N = 84, Russian) yielded an AUC of 0.702 and an accuracy of 0.690. Moreover, feature visualization further revealed that the ranking of feature importance varied significantly among different datasets, and that EEG theta and alpha band power appeared to be the most significant and translational biomarkers of SCZ pathology. Overall, our promising results demonstrate the feasibility of SCZ discrimination using EEG biomarkers in multiple clinical settings.

Dataset Information

Interpretable design of Ir-free trimetallic electrocatalysts for ammonia oxidation with graph neural networks.

Publications

Interpretable design of Ir-free trimetallic electrocatalysts for ammonia oxidation with graph neural networks.

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