TY - JOUR
T1 - Zerovalent selenium adsorption mechanisms on CaO surface: DFT calculation and experimental study
AU - FAN, Yaming
AU - ZHUO, Yuqun
AU - ZHU, Zhenwu
AU - DU, Wen
AU - LI, Liangliang
PY - 2017/10/5
Y1 - 2017/10/5
N2 - Zerovalent Se (Se atom and small Se2 molecule) adsorption mechanisms on a CaO surface were studied by both density functional theory (DFT) calculations and adsorption experiments. Nonvalent Se adsorption on the CaO(001) surface was simulated using a slab model. The adsorption energy, adsorption structure, electron density clouds, and electron properties were calculated. Different Se surface coverages were investigated to elucidate the adsorption process. In the experiments, the Se adsorption products were prepared in a U-shaped quartz reactor at 300 °C. The properties were investigated by X-ray photoelectron spectroscopy (XPS), inductively coupled plasma atomic emission spectroscopy (ICP-AES), field emission scanning electron microscopy/energy dispersive X-ray spectroscopy (FE-SEM/EDS), and X-ray diffraction (XRD), respectively. The experimental results match up with the DFT results, which reveal fundamental monochemisorption mechanisms of zerovalent Se on the CaO surface.
AB - Zerovalent Se (Se atom and small Se2 molecule) adsorption mechanisms on a CaO surface were studied by both density functional theory (DFT) calculations and adsorption experiments. Nonvalent Se adsorption on the CaO(001) surface was simulated using a slab model. The adsorption energy, adsorption structure, electron density clouds, and electron properties were calculated. Different Se surface coverages were investigated to elucidate the adsorption process. In the experiments, the Se adsorption products were prepared in a U-shaped quartz reactor at 300 °C. The properties were investigated by X-ray photoelectron spectroscopy (XPS), inductively coupled plasma atomic emission spectroscopy (ICP-AES), field emission scanning electron microscopy/energy dispersive X-ray spectroscopy (FE-SEM/EDS), and X-ray diffraction (XRD), respectively. The experimental results match up with the DFT results, which reveal fundamental monochemisorption mechanisms of zerovalent Se on the CaO surface.
UR - http://www.scopus.com/inward/record.url?scp=85032645440&partnerID=8YFLogxK
U2 - 10.1021/acs.jpca.7b04672
DO - 10.1021/acs.jpca.7b04672
M3 - Journal Article (refereed)
AN - SCOPUS:85032645440
SN - 1089-5639
VL - 121
SP - 7385
EP - 7392
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 39
ER -