评估N2从N2/O2的二进制混合物中的N2的偏好吸附在化石的外框架子上:一个计算和实验研究
George Devasia1, Sachin U Nandanwar2, Sailaja Krishnamurty1
1Physical and Materials Chemistry Division, CSIR-National Chemical Laboratory, Pune, 411008, India. sailaja.raaj@gmail.com.
Physical chemistry chemical physics : PCCP
|March 31, 2025
概括
(Ca2+) 显示为 (Li+) 的可持续替代品,用于使用酸盐吸附剂将 (N2) 与氧 (O2) 分离. 这项计算和实验研究强调了Ca2+在工业应用中有效的N2/O2分离.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 分离科学 分离科学
背景情况:
- (N2) /氧 (O2) 分离对于工业和医疗用途至关重要,主要方法是使用热石进行温度/压力波动吸附.
- (Li+) 交换热石是有效的N2吸附剂,但的危急状况需要替代物来实现可持续的净零排放目标.
- 识别一种合适的子来取代Li+以优先吸附N2而不是O2对于推进分离技术至关重要.
研究的目的:
- 以计算方式选潜在的子作为Li+的替代品,用于化物中选择性N2吸附.
- 评估N2和O2的吸附能量,结合稳定性和脱吸特征,在各种阴离子交换热石上.
- 实验验证N2/O2分离最有前途的阴离子的性能.
主要方法:
- 密度函数理论 (DFT) 计算以确定N2对O2的选择性吸附能量和IR拉伸频率.
- 沸分子动力学 (BOMD) 模拟以评估在300K时的N2结合和O2脱吸.
- 实验性N2吸附能力测量以验证计算发现.
主要成果:
- DFT确定了Mg2+,Ca2+,Sr2+,Co2+和Zn2+作为具有优先N2吸附 (>10kJmol-1) 的潜在阴离子.
- BOMD模拟证实了Mg2+,Ca2+,Co2+和Zn2+的N2保留在300K,并通过O2脱吸.
- Ca2+ 显示出优异的 N2 吸附能力 (2.1 mmol g-1) 和吸附能力高达 2 个 N2 分子,在 350 K 的 N2 脱吸.
结论:
- Ca2+成为Li+对N2/O2分离的非常有希望的,可持续的替代品,提供高效的N2吸附和O2脱附.
- 该研究验证了用于气体分离应用的有效子识别的计算方法.
- 与Ca2+交换的热石为N2/O2分离提供了可行的解决方案,符合净零排放目标.
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