当前位置: X-MOL 学术Chem. Sci. › 论文详情
Surface chemistry dictates stability and oxidation state of supported single metal catalyst atoms
Chemical Science ( IF 9.346 ) Pub Date : 2020/01/02 , DOI: 10.1039/c9sc05944j
Konstantinos Alexopoulos; Dionisios G. Vlachos

Single atom catalysts receive considerable attention due to reducing noble metal utilization and potentially eliminating certain side reactions. Yet, the rational design of highly reactive and stable single atom catalysts is hampered by the current lack of fundamental insights at the single atom limit. Here, density functional theory calculations are performed for a prototype reaction, namely CO oxidation, over different single metal atoms supported on alumina. The governing reaction mechanisms and scaling relations are identified using microkinetic modeling and principal component analysis, respectively. A large change in the oxophilicity of the supported single metal atom leads to changes in the rate-determining step and the catalyst resting state. Multi-response surfaces are introduced and built cheaply using a descriptor-based, closed form kinetic model to describe simultaneously the activity, stability, and oxidation state of single metal atom catalysts. A double peaked volcano in activity is observed due to competing rate-determining steps and catalytic cycles. Reaction orders of reactants provide excellent kinetic signatures of the catalyst state. Importantly, the surface chemistry determines the stability, oxidation, and resting state of the catalyst.
更新日期:2020-02-13

 

全部期刊列表>>
施普林格自然
最近合集,配们化学
欢迎访问IOP中国网站
GIANT
自然职场线上招聘会
ACS ES&T Engineering
ACS ES&T Water
屿渡论文,编辑服务
何川
苏昭铭
陈刚
姜涛
李闯创
复旦大学
刘立明
隐藏1h前已浏览文章
课题组网站
新版X-MOL期刊搜索和高级搜索功能介绍
ACS材料视界
天合科研
x-mol收录
上海纽约大学
曾林
天津大学
何振宇
史大永
吉林大学
卓春祥
张昊
刘冬生
试剂库存
down
wechat
bug