CO adsorption enhancement over Al/C-doped h-BN: A DFT study.

Reducing energy barriers of CO being chemisorbed on hexagonal boron nitride (h-BN) is a kernel step to efficiently and massively capture CO. In this study, aluminum/carbon (Al/C) atoms are used as dopants to alter surface potential fields of h-BN, which aims at lowering energy barriers of adsorption processes. Through theoretical calculations, direct-adsorption structures/properties of CO, joint-adsorption structures/properties of CO/HO, transition state (TS) energy barriers, effects of temperatures on adsorption energies/TS energy barriers and changes of reaction rate constants over different adsorbents are investigated in detail in order to reveal how doping of Al/C atoms promotes CO adsorption strength over doped h-BN. According to DFT calculation results, the average adsorption energy of CO being directly adsorbed on Al/C-doped h-BN arrives at -59.43 kJ/mol, which is about 5 times as big as that over pure h-BN. As to the average adsorption energy of CO/HO and relevant TS energy barrier, they are modified to -118.89 kJ/mol and 40.23 kJ/mol over Al/C-doped h-BN in contrast with -33.91 kJ/mol and 1695.11 kJ/mol over pure h-BN, respectively. What is more, based on thermodynamic analyses and reaction dynamics, the average desorption temperatures of CO(/HO) are promoted over doped h-BN and the temperature power exponent is negatively correlated with the activation energy in the Arrhenius equation form. The complete understanding of this study would supply crucial information for applying Al/C-doped h-BN to effectively capturing CO in real industries.