Computational screening of transition metal/p-block hybrid electrocatalysts for CO 2 reduction.

Autor: Ananthaneni S; Department of Chemical Engineering, Villanova University, Villanova, Pennsylvania, USA., Rankin RB; Department of Chemical Engineering, Villanova University, Villanova, Pennsylvania, USA.

Publikováno v: Journal of computational chemistry [J Comput Chem] 2020 May 30; Vol. 41 (14), pp. 1384-1394. Date of Electronic Publication: 2020 Feb 26.

Similarities and differences for atomic and diatomic molecule adsorption on the B-5 type sites of the HCP(101̅6) surfaces of Co, Os, and Ru from DFT calculations.

Autor: Rankin RB; Department of Chemical Engineering, Villanova University, WH 313, 800 E Lancaster Ave, Villanova, 19085, PA, USA.

Publikováno v: Heliyon [Heliyon] 2019 Jun 17; Vol. 5 (6), pp. e01924. Date of Electronic Publication: 2019 Jun 17 (Print Publication: 2019).

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Elucidation of Pathways for NO Electroreduction on Pt(111) from First Principles.

Autor: Clayborne A; Department of Chemistry, Nanoscience Center, University of Jyväskylä, Survontie 9C, Jyväskylä (Finland)., Chun HJ; School of Chemical Engineering, Purdue University, 480 Stadium Mall Drive, West Lafayette, IN (USA)., Rankin RB; Department of Chemical Engineering, Villanova University, White Hall, 800 Lancaster Avenue, Villanova, PA (USA)., Greeley J; School of Chemical Engineering, Purdue University, 480 Stadium Mall Drive, West Lafayette, IN (USA). jgreeley@purdue.edu.

Publikováno v: Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2015 Jul 06; Vol. 54 (28), pp. 8255-8. Date of Electronic Publication: 2015 Jun 05.