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研究领域工程学化学工程能源和燃烧中的化学和热过程
生物灵感双原子合金的高通量计算选 CO2 激活

生物灵感双原子合金的高通量计算选 CO2 激活

Drew Behrendt ¹, Sayan Banerjee ¹, Cole Clark ¹, Andrew M Rappe ¹

Drew Behrendt ¹, Sayan Banerjee ¹, Cole Clark ¹

¹Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, United States.

⁰Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, United States.

Journal of the American Chemical Society +

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2023年二月16日

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在PubMed上查看摘要

概括

此摘要是机器生成的。

在铜矩阵中的双原子合金增强了二氧化碳 (CO2) 激活的作用. 这些新材料提供更强的二氧化碳结合,克服了二氧化碳转化为燃料和化学品的关键挑战.

科学领域

催化剂
材料科学
计算化学

背景情况

二氧化碳 (CO2) 激活对于将二氧化碳转化为燃料和化学品至关重要.
二氧化碳固有的稳定性和动力障碍在催化过程中带来了重大挑战.
目前的方法通常难以有效地激活二氧化碳.

研究的目的

设计和研究用于增强CO2激活的双原子合金.
在异质催化剂中模拟Ni-Fe无氧一氧化碳脱酶的CO2激活环境.
确定具有改善二氧化碳结合和催化性能的特定DAA组合物.

主要方法

嵌入铜 (Cu) 矩阵中的各种双原子合金 (DAA) 的计算选.
对拟议的DAA进行热力学稳定性计算.
对二氧化碳和一氧化碳 (CO) 结合能量的分析.
机器学习功能选择以识别关键的药物特性.

主要成果

基于Cu的DAA,包括同位体和异位体,比原始Cu具有更强的共价二氧化碳结合.
在Cu DAA中早期和晚期过渡金属的组合是热力学稳定的.
已识别的DAA保持与Cu相比的CO结合能量,防止表面中毒并使C-C键形成.
机器学习表明,电阳性剂是强大的二氧化碳结合的关键.

结论

基于的DAA为克服二氧化碳激活瓶提供了一个有希望的策略.
七个基于的DAA和两个单原子合金 (SAA) 建议用于易于CO2激活.
这些发现为设计高效的二氧化碳转化催化剂提供了途径.

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