Selective intercalation and diffusion processes in crystalline carbon nitride nanostructures
结晶氮化碳纳米结构中的选择性插层和扩散过程
基本信息
- 批准号:2248186
- 负责人:
- 金额:--
- 依托单位:
- 依托单位国家:英国
- 项目类别:Studentship
- 财政年份:2019
- 资助国家:英国
- 起止时间:2019 至 无数据
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Graphitic carbon nitrides (gCN) are a family of low dimensional layered compounds based on alternating sp2-bonded C and N atoms; they can be exfoliated into few atomic layer thick nanostructures analogue to graphene, but with the additional benefit of chemical functionality derived from the heteroaromatic chemistry that allows tunable band gap, intercalation chemistry and applications in critical areas of catalysis and energy.The goal of this project is to develop and apply accurate electronic structure computational techniques to study the structural chemistry of the carbon nitride materials, and how it correlates with desired properties, including:- surface termination and control of the acid/base features of the N atoms exposed; - band gap tuneability through intercalation chemistry and control of the photocatalytic properties; - mechanism for intercalation and diffusion of guest atoms/ions/molecules in the carbon nitride framework; - surface interaction with solvent molecules leading to understanding of possible exfoliation mechanisms.The project will make extensive use of quantum chemical computational methods based on Density Functional Theory and energy minimisation techniques. Transition state searches for mechanistic studies will be applied through sampling the system energy along chosen reaction coordinates, such as the displacement of the centre of mass for mobile species. When appropriate, ab initio molecular dynamics (AIMD) calculations will also be employed to examine the mobility of intercalants within and between the layers. An additional goal of this reasearch will be to explore how results from AIMD simulations can be used to compare and rationalise experimental measurements using Quasi Elastic Neutron Scattering (QENS) techniques. Rational understanding of the structure-property correlation of the carbon nitride materials is critical for the optimisation of current properties, as well as the design of next generation compounds for specific energy related applications.The project aligns with several EPSRC research Areas within the Physical Sciences Theme, including those on Materials for energy applications (grow), Chemical reaction dynamics (maintain) and Condensed-matter, electronic structure (maintain), with the former (materials for energy application) providing the closest match.
石墨碳氮化物(gCN)是一类基于交替的sp2键C和N原子的低维层状化合物;它们可以被剥离成与石墨烯类似的几个原子层厚的纳米结构,但是具有衍生自允许可调带隙的杂芳族化学的化学官能团的额外益处,嵌入化学及其在催化和能源关键领域的应用。该项目的目标是开发和应用精确的电子结构计算技术来研究碳的结构化学。氮化物材料,以及它如何与所需性质相关,包括:-表面终止和暴露的N原子的酸/碱特征的控制; -通过嵌入化学的带隙调谐和光催化性质的控制; -客体原子/离子/分子在氮化碳框架中的嵌入和扩散的机制;-表面与溶剂分子的相互作用,从而了解可能的剥落机制。该项目将广泛使用基于密度泛函的量子化学计算方法理论和能量最小化技术。将通过沿沿着选定的反应坐标对系统能量进行采样,如移动的物质的质心位移,对机制研究进行过渡态搜索。适当时,从头算分子动力学(AIMD)计算也将用于检查层内和层间插层剂的流动性。本研究的另一个目标是探索AIMD模拟结果如何用于比较和合理化使用准弹性中子散射(QENS)技术的实验测量。合理理解氮化碳材料的结构-性能关系对于优化现有性能以及设计用于特定能源相关应用的下一代化合物至关重要。该项目与EPSRC物理科学主题中的几个研究领域保持一致,包括能源应用材料(生长),化学反应动力学(维持)和凝聚态物质,电子结构(维持),前者(能源应用材料)提供了最接近的匹配。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
数据更新时间:{{ journalArticles.updateTime }}
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
数据更新时间:{{ journalArticles.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ monograph.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ sciAawards.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ conferencePapers.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ patent.updateTime }}
其他文献
吉治仁志 他: "トランスジェニックマウスによるTIMP-1の線維化促進機序"最新医学. 55. 1781-1787 (2000)
Hitoshi Yoshiji 等:“转基因小鼠中 TIMP-1 的促纤维化机制”现代医学 55. 1781-1787 (2000)。
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
LiDAR Implementations for Autonomous Vehicle Applications
- DOI:
- 发表时间:
2021 - 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
吉治仁志 他: "イラスト医学&サイエンスシリーズ血管の分子医学"羊土社(渋谷正史編). 125 (2000)
Hitoshi Yoshiji 等人:“血管医学与科学系列分子医学图解”Yodosha(涉谷正志编辑)125(2000)。
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
Effect of manidipine hydrochloride,a calcium antagonist,on isoproterenol-induced left ventricular hypertrophy: "Yoshiyama,M.,Takeuchi,K.,Kim,S.,Hanatani,A.,Omura,T.,Toda,I.,Akioka,K.,Teragaki,M.,Iwao,H.and Yoshikawa,J." Jpn Circ J. 62(1). 47-52 (1998)
钙拮抗剂盐酸马尼地平对异丙肾上腺素引起的左心室肥厚的影响:“Yoshiyama,M.,Takeuchi,K.,Kim,S.,Hanatani,A.,Omura,T.,Toda,I.,Akioka,
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
的其他文献
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
{{ truncateString('', 18)}}的其他基金
An implantable biosensor microsystem for real-time measurement of circulating biomarkers
用于实时测量循环生物标志物的植入式生物传感器微系统
- 批准号:
2901954 - 财政年份:2028
- 资助金额:
-- - 项目类别:
Studentship
Exploiting the polysaccharide breakdown capacity of the human gut microbiome to develop environmentally sustainable dishwashing solutions
利用人类肠道微生物群的多糖分解能力来开发环境可持续的洗碗解决方案
- 批准号:
2896097 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
A Robot that Swims Through Granular Materials
可以在颗粒材料中游动的机器人
- 批准号:
2780268 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
Likelihood and impact of severe space weather events on the resilience of nuclear power and safeguards monitoring.
严重空间天气事件对核电和保障监督的恢复力的可能性和影响。
- 批准号:
2908918 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
Proton, alpha and gamma irradiation assisted stress corrosion cracking: understanding the fuel-stainless steel interface
质子、α 和 γ 辐照辅助应力腐蚀开裂:了解燃料-不锈钢界面
- 批准号:
2908693 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
Field Assisted Sintering of Nuclear Fuel Simulants
核燃料模拟物的现场辅助烧结
- 批准号:
2908917 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
Assessment of new fatigue capable titanium alloys for aerospace applications
评估用于航空航天应用的新型抗疲劳钛合金
- 批准号:
2879438 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
Developing a 3D printed skin model using a Dextran - Collagen hydrogel to analyse the cellular and epigenetic effects of interleukin-17 inhibitors in
使用右旋糖酐-胶原蛋白水凝胶开发 3D 打印皮肤模型,以分析白细胞介素 17 抑制剂的细胞和表观遗传效应
- 批准号:
2890513 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
Understanding the interplay between the gut microbiome, behavior and urbanisation in wild birds
了解野生鸟类肠道微生物组、行为和城市化之间的相互作用
- 批准号:
2876993 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
相似海外基金
Dynamic regulatory mechanisms of robust pattern formation in the neural tube
神经管中稳健模式形成的动态调节机制
- 批准号:
9199417 - 财政年份:2015
- 资助金额:
-- - 项目类别: