A DFT study for CO2 hydrogenation on W(111) and Ni-doped W(111) surfaces

Physical Chemistry Chemical Physics : PCCP
Minhua ZhangYifei Chen

Abstract

The first-step hydrogenation of CO2 to methanol via a HCOO route, COOH route, and RWGS + CO-hydro route on NixW(111) (x = 0, 1, 3) has been studied using density functional theory (DFT) calculations. CO2 and H could be chemically adsorbed on Ni-doped W(111) surfaces with relatively high adsorption energy, due to the synergistic effect of W that helps anchoring CO2 and Ni that facilitates the adsorption of H. The HCOO route is the main path for the first-step hydrogenation of CO2 with lower barriers on all three surfaces. Besides, competition between the HCOO route and RWGS + CO-hydro route could be enhanced with the increase in doped Ni on the W(111) surface. Furthermore, the first-step hydrogenation of CO2 hardly undergoes the COOH pathway because of the higher barriers, although the doping of Ni has slightly reduced the barrier of COOH formation. Our calculated results indicate that the W(111) and Ni-doped W(111) surface are potential candidate surfaces for CO2 hydrogenation to methanol, and Ni doping could influence the selectivity of reduction pathways.

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jul 31, 2008·Journal of the American Chemical Society·Erik VesselliGiovanni Comelli
Apr 10, 2010·Dalton Transactions : an International Journal of Inorganic Chemistry·Siti Nurhanna Riduan, Yugen Zhang
Jun 23, 2010·Physical Chemistry Chemical Physics : PCCP·Yixiong YangPing Liu
Apr 21, 2011·Chemical Society Reviews·Wei WangJinlong Gong
Apr 21, 2012·Science·Malte BehrensRobert Schlögl
Dec 12, 2012·Clinical Oncology : a Journal of the Royal College of Radiologists·A Sheri, S Johnston
Dec 23, 2015·ChemSusChem·Xian-Long DuJian-Qiang Wang
Mar 10, 2016·Journal of the American Chemical Society·Matteo RoiazErik Vesselli
Aug 26, 2016·Chemical Reviews·Eloy S Sanz-PérezChristopher W Jones
Aug 30, 2016·Journal of the American Chemical Society·Shyam KattelPing Liu
Mar 23, 2017·Journal of the American Chemical Society·Wei LinGeorge C Schatz
Jul 8, 2017·Physical Chemistry Chemical Physics : PCCP·Qingli TangMaohong Fan
Oct 24, 2017·Physical Chemistry Chemical Physics : PCCP·Minhua ZhangYingzhe Yu

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