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Enhanced Hydrogen Production from Methanol Photolysis on a Formate-Modified Rutile-TiO2(110) Surface

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journal contribution
posted on 12.02.2018, 00:00 by Chenbiao Xu, Ruimin Wang, Fei Xu, Qing Guo, Xing’an Wang, Dongxu Dai, Hongjun Fan, Xueming Yang
We have investigated deuterium (D2) formation from the photolysis of fully deuterated methanol (CD3OD) on the clean and formate (DCOO) modified rutile (R)-TiO2(110) surfaces at 266 nm using temperature-programmed desorption (TPD) and density functional theory (DFT) methods. Products, D2O and D2, have been detected on both surfaces during the TPD process. About 18.5% of the dissociated D atoms from CD3OD photolysis contribute to D2 formation on the DCOO-modified R-TiO2(110) surfaces. The value is much higher than that on the clean R-TiO2(110) surfaces, suggesting that surface DCOO can enhance D2 production from CD3OD photolysis on R-TiO2(110). Further DFT calculation suggests that the BBO-CH-O-Ti5c structure of HCOO on the surface can largely enhance the BBOv-mediated H2 formation by lowering the barrier of recombinative H2 desorption, leading to efficient H2 production.