Vol.:(0123456789) 1 3 Adsorption https://doi.org/10.1007/s10450-018-9963-0 H 2 S adsorption and dissociation on Rh(110) surface: a first-principles study Tariq Usman 1  · Ming‑qiu Tan 1 Received: 15 March 2018 / Revised: 17 July 2018 / Accepted: 20 July 2018 © Springer Science+Business Media, LLC, part of Springer Nature 2018 Abstract First-principle study based on density functional theory are used to scrutinize the mechanism of H 2 S adsorption and disso- ciation over Rh(110) surface. For adsorption mechanisms, we probe the most favorite sites of H 2 S monomers over Rh(110) surface. It is determined that H 2 S vigorously adsorbed over high symmetry adsorption sites with preferred long-bridge (LB) site having adsorption energy − 1.00 eV, with no more than 0.50 eV, binding energy. Also we found that HS chemisorption is higher as compared to H 2 S on Rh(110) surface having − 3.76 eV adsorption energy, where atomic S and H binding at hollow and short-bridge site is more stronger. The energy barriers to split the bond of S–H in first and second H 2 S dehydrogenation are 0.18–0.36 and 0.30 eV. To further investigate, electronic density of state are employed to illustrate the interaction of adsorbed H 2 S with the surface of Rh(110), which is able to account for energy divergences of all species adsorbed on Rh(110) surface. Hence, our calculated results confirm that H 2 S dissociation over Rh(110) surface is exothermic as well as an easy process, however kinetically and thermodynamically the existence of atomic S avoid the breaking of H–S bond procedure. Keywords Rh(110) surface · H 2 S · First-principle study · Adsorption · Dissociation 1 Introduction Study of gas interaction with metal surfaces has revived great interests in fundamental and surface science. Particu- larly, a further best approach can furnish to propose cor- rosion resistant structural’s metal. In these gases hydrogen sulphide is the most notorious and violent gas and its mol- ecules are pertinent for various causes. Initially hydrogen sulphide is taken as a molecular scheme model to investigate the phenomenon of corrosion owing to sulfur compounds. In addition, H 2 S is a proverbial infectivity in syn-gas and fossil-fuels that have vastly toxic impacts on metals and met- als based catalyst uses for various reactions to deactivate their catalyzing influence in petrochemical industries. The H 2 S dissociation barriers are usually small due to weak H–S bond particularly on transition metals (Hedge and White 1986; Blyth et al. 2003), primarily to rapid deposition of sulfur and consequent sulfide formation. Also adsorbed sul- fur is familiar owing to works like toxin, which decreases decomposition of H 2 on metal surfaces (Wilke and Scheffler 1995), and a stern obstacle on transition metals to hydro- gen desorption (Johnson and Madix 1981). At last one can deduce that, the interaction of hydrogen atoms of H 2 S with solid, embrittling metals such as Ni and Fe (Rice and Wang 1989; Srikrishnam and Liu 1975; Briant and Sieradzki 1989). Rhodium is a multipurpose catalyst for diverse sorts of reactions, during various spots its bustle go beyond like platinum (Yates et al. 1979). The rhodium that profession- ally catalyzed the reactions are hydrogenation of olefins (Beeck 1950), deuterium swap by hydrocarbons (Anderson and Kemball 1954), NH3 (Kemball 1952), hydrogenation of benzene (12), Ketone and nitrogen oxide attenuation (12, Shelef 1975), fabrication of nitric acid (14), and hydrogen oxidation (12). In addition it can add CO into hydrocarbons, as well as create methane and additional hydrocarbon such as of CO and H 2 (Mills and Steffgen 1974). Platinum is dif- ferent as rhodium because rhodium can eagerly smash C–O bonds and also H–H, C–H and C–C bonds. Furthermore, it has an affluent organometallic chemistry and in group type is utilized in solution as a homogeneous catalyst (Castner et al. 1978). * Ming-qiu Tan mqtan@zju.edu.cn 1 Department of Physics, Zhejiang University, Hangzhou 310027, People’s Republic of China