Assessing the local structure and stability of Ni and Cu based single-atom ca...

B2FIND2026-04-28 收录

原子级催化剂设计

催化材料稳定性分析

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https://b2find.eudat.eu/dataset/fa99eced-2d16-5297-947b-f4dded9a7bad 数据链接链接失效反馈

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Single-atom catalysts (SACs), consisting of isolated metal active site dispersed on suitable supports, hold great promise for maximized metal utilization, exceptional tunability...

Single-Atom Catalysts: A Perspective toward Application in Electrochemical Energy Conversion

原子级催化剂设计

电化学能量转换

Single-atom catalysts (SACs) hold great promise for maximized metal utilization, exceptional tunability of the catalytic site, and selectivity. Moreover, they can substantially contribute to lower the

NIAID Data Ecosystem100

Multi-level Descriptor Construction for Screening Eligible Single-Atom-Embedded Ternary B 3 C 2 P 3 Monolayers as Nitrogen Fixation Catalysts

电催化氮还原

原子级催化剂设计

Electrochemical dinitrogen (N2) reduction reaction (NRR) provides a green method for low-temperature ammonia (NH3) synthesis, but this process is still hampered by high overpotential and poor Faradaic

NIAID Data Ecosystem50

Enhanced Catalytic Performance of a Single-Atom Cu on Mo2C toward the CO2/CO Hydrogenation to Methanol: A First-Principles Study_dataset

酶催化机理计算

原子级催化剂设计

Dataset of inputs and outputs concerning mechanisms, bader charge analysis, frequency analysis and model used in the study namely: Enhanced Catalytic Performance of a Single-Atom Cu on Mo2C toward the

NIAID Data Ecosystem30

Calculation result data

原子级催化剂设计

电催化材料模拟

This dataset presents computational data for single-atom catalysts supported on carbon-nitrogen monolayers. It includes the Gibbs free energy of hydrogen adsorption ΔGH*, d-band center (εd), integrate

DataCite Commons2026-04-21 更新50

共价有机框架基金属原子位催化剂数据集

共价有机框架发光

原子级催化剂设计

针对当前决共价有机框架（COFs）基光催化剂活性不足的难题，本数据集中，发展了多种新型COFs基金属原子位光催化剂。金属原子可定向修饰COF的电子结构、活性位点、结构稳定性与吸附传质能力，实现载体与活性中心的协同强化；同时共价有机框架可有效修饰金属原子催化剂的电子结构、配位环境、分散性与界面电荷转移行为，显著提升原子利用率与催化性能。数据采集地点为北京大学，采集时间为2023年1月至2025年12

国家基础学科公共科学数据中心50

Assessing the local structure and stability of Ni and Cu based single-atom ca...

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