吸附
解吸
化学
饱和(图论)
热脱附光谱法
热力学
熵(时间箭头)
物理化学
分析化学(期刊)
色谱法
物理
数学
组合数学
作者
Sudarshan Vijay,Henrik H. Kristoffersen,Yu Katayama,Yang Shao-Horn,Ib Chorkendorff,Brian Seger,Karen Chan
摘要
We present a scheme to extract the adsorption energy, adsorbate interaction parameter and the saturation coverage from temperature programmed desorption (TPD) experiments. We propose that the coverage dependent adsorption energy can be fit using a functional form including the configurational entropy and linear adsorbate-adsorbate interaction terms. As one example of this scheme, we analyze TPD of CO desorption on Au(211) and Au(310) surfaces. We determine that under atmospheric CO pressure, the steps of both facets adsorb between 0.4-0.9 ML coverage of CO*. We compare this result against energies obtained from five density functionals, RPBE, PBE, PBE-D3, RPBE-D3 and BEEF-vdW. We find that the energies and equilibrium coverages from RPBE-D3 and PBE are closest to the values determined from the TPD.
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