Research interests

1. Computation catalysis by first-principles calculations using VASP, Gaussian06 etc

2. Interactions between metallic/intermetallic nanoclusters and their supports

3. Conversion of model molecules in biomass, especially lignin to fuels or fine chemicals

4. Surface defects (oxygen vacancies, dopants) on reducible oxides

Publication

1. Jianmin Lu, Min Wang, Xiaochen Zhang, Andreas Heyden, Feng Wang*. β-O-4 bond cleavage mechanism for lignin model compounds over Pd catalysts identified by combination of first-principles calculations and experiments. ACS Catal., 2016, 6(8), 5589–5598.

2. Zhishan Luo#, Jianmin Lu#, Cristina Flox, Raquel Nafria, Aziz Genç, Jordi Arbiol, Jordi Llorca, Maria Ibanez, Joan Ramon Morante, Andreu Cabot*. Pd₂Sn [010] nanorods as a highly active and stable ethanol oxidation catalyst. J. Mater. Chem. A, 2016, 4, 16706-16713.

3. Jianmin Lu, Sina Behtash, Andreas Heyden*. Theoretical investigation of the reaction mechanism of the guaiacol hydrogenation over a Pt(111) catalyst. ACS Catal., 2016, 5, 2423-2435.

4. Jianmin Lu, Muhammad Faheem, Sina Behtash, Andreas Heyden*. Theoretical investigation of the decarboxylation and decarbonylation mechanism of propanoic acid over a Ru (0001) model surface. J. Catal., 2015, 324, 14-24.

5. Jianmin Lu, Andreas Heyden*. Theoretical investigation of the reaction mechanism of the hydrodeoxygenation of Guaiacol over a Ru (0001) model surface. J. Catal., 2015, 321, 39-50.

6. Jianmin Lu, Sina Behtash, Muhammad Faheem, Andreas Heyden*. Microkinetic modeling of the decarboxylation and decarbonylation of propanoic acid over Pd(111) model surfaces based on parameters obtained from first principles. J. Catal., 2013, 305, 56-66.

7. Jianmin Lu, Sina Behtash, Andreas Heyden*. Theoretical investigation of the reaction mechanism of the decarboxylation and decarbonylation of propanoic acid on Pd (111) model surfaces. J. Phys. Chem. C, 2012, 116, 14328-14341.

8. Jianmin Lu, Qingmiao Hu, Dongsheng Xu, Rui Yang*. Composition-dependent elastic properties and electronic structures of off-stoichiometric TiNi from first-principles calculations. Acta Mater., 2008, 56, 4913-4920.

9. Jianmin Lu, Qingmiao Hu, Rui Yang*. A Comparative study of elastic constants of NiTi and NiAl alloys from first-principles calculations. J. Mater. Sci. Technol., 2009, 25, 215.

10. Jianmin Lu, Qingmiao Hu, Lei Wang, Yujuan Li, Dongsheng Xu, Rui Yang*. Point defects and their interaction in TiNi from first-principles calculations. Phys. Rev. B, 2007, 75, 094108.